2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-cyclopentyloxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-(oxolan-2-ylmethoxy)-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine

C₉₄H₁₂₃N₂₃O₈ — CID 159990785

About 2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-cyclopentyloxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-(oxolan-2-ylmethoxy)-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine

2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-cyclopentyloxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-(oxolan-2-ylmethoxy)-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine (PubChem CID 159990785) has the molecular formula C₉₄H₁₂₃N₂₃O₈ and a molecular weight of 1703.17 g/mol. Its IUPAC name is 2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-cyclopentyloxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-(oxolan-2-ylmethoxy)-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-cyclopentyloxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-(oxolan-2-ylmethoxy)-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 159990785
• Molecular Formula: C₉₄H₁₂₃N₂₃O₈
• Molecular Weight: 1703.17 g/mol
• Exact Mass: 1701.99
• IUPAC Name: 2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-cyclopentyloxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-(oxolan-2-ylmethoxy)-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine
• SMILES: C=C1Cc2c(N)nc(OC3CCCC3)nc2N(Cc2ccnc(N3CCOCC3)c2)C1.C=C1Cc2c(N)nc(OC3C[C@@H]4C[C@@H]4C3)nc2N(Cc2cccc(CN3CCCC3)c2)C1.C=C1Cc2c(N)nc(OCC3CCCO3)nc2N(Cc2ccnc(N3CCOCC3)c2)C1.C=C1Cc2c(N)nc(OCCCC)nc2N(Cc2ccnc(N3CCOCC3)c2)C1
• InChI: InChI=1S/C26H33N5O.C23H30N6O3.C23H30N6O2.C22H30N6O2/c1-17-9-23-24(27)28-26(32-22-12-20-11-21(20)13-22)29-25(23)31(14-17)16-19-6-4-5-18(10-19)15-30-7-2-3-8-30;1-16-11-19-21(24)26-23(32-15-18-3-2-8-31-18)27-22(19)29(13-16)14-17-4-5-25-20(12-17)28-6-9-30-10-7-28;1-16-12-19-21(24)26-23(31-18-4-2-3-5-18)27-22(19)29(14-16)15-17-6-7-25-20(13-17)28-8-10-30-11-9-28;1-3-4-9-30-22-25-20(23)18-12-16(2)14-28(21(18)26-22)15-17-5-6-24-19(13-17)27-7-10-29-11-8-27/h4-6,10,20-22H,1-3,7-9,11-16H2,(H2,27,28,29);4-5,12,18H,1-3,6-11,13-15H2,(H2,24,26,27);6-7,13,18H,1-5,8-12,14-15H2,(H2,24,26,27);5-6,13H,2-4,7-12,14-15H2,1H3,(H2,23,25,26)/t20-,21+,22?
• InChIKey: OGXPBGHONZOYFU-TYNAMEIGSA-N
• XLogP: 11.24
• TPSA: 345.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1703.17
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-cyclopentyloxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-(oxolan-2-ylmethoxy)-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of 2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-cyclopentyloxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-(oxolan-2-ylmethoxy)-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine (CID 159990785) is 2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-cyclopentyloxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-(oxolan-2-ylmethoxy)-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-cyclopentyloxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-(oxolan-2-ylmethoxy)-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-cyclopentyloxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-(oxolan-2-ylmethoxy)-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine is C=C1Cc2c(N)nc(OC3CCCC3)nc2N(Cc2ccnc(N3CCOCC3)c2)C1.C=C1Cc2c(N)nc(OC3C[C@@H]4C[C@@H]4C3)nc2N(Cc2cccc(CN3CCCC3)c2)C1.C=C1Cc2c(N)nc(OCC3CCCO3)nc2N(Cc2ccnc(N3CCOCC3)c2)C1.C=C1Cc2c(N)nc(OCCCC)nc2N(Cc2ccnc(N3CCOCC3)c2)C1.

What is the InChIKey of 2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-cyclopentyloxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-(oxolan-2-ylmethoxy)-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine?

The InChIKey is OGXPBGHONZOYFU-TYNAMEIGSA-N. The full InChI is InChI=1S/C26H33N5O.C23H30N6O3.C23H30N6O2.C22H30N6O2/c1-17-9-23-24(27)28-26(32-22-12-20-11-21(20)13-22)29-25(23)31(14-17)16-19-6-4-5-18(10-19)15-30-7-2-3-8-30;1-16-11-19-21(24)26-23(32-15-18-3-2-8-31-18)27-22(19)29(13-16)14-17-4-5-25-20(12-17)28-6-9-30-10-7-28;1-16-12-19-21(24)26-23(31-18-4-2-3-5-18)27-22(19)29(14-16)15-17-6-7-25-20(13-17)28-8-10-30-11-9-28;1-3-4-9-30-22-25-20(23)18-12-16(2)14-28(21(18)26-22)15-17-5-6-24-19(13-17)27-7-10-29-11-8-27/h4-6,10,20-22H,1-3,7-9,11-16H2,(H2,27,28,29);4-5,12,18H,1-3,6-11,13-15H2,(H2,24,26,27);6-7,13,18H,1-5,8-12,14-15H2,(H2,24,26,27);5-6,13H,2-4,7-12,14-15H2,1H3,(H2,23,25,26)/t20-,21+,22?;;;.

What are the key properties of 2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-cyclopentyloxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-(oxolan-2-ylmethoxy)-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine?

2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-cyclopentyloxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-(oxolan-2-ylmethoxy)-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 1703.17 g/mol, XLogP of 11.24, 24 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-butoxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;2-cyclopentyloxy-6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine;6-methylidene-8-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-(oxolan-2-ylmethoxy)-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 159990785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159990785 — identifiers, structure, computed properties (public domain)

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