4-[(1R,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-[(1-hydroxycyclobutyl)methoxy]pyrimidine-5-carboxamide

C24H28N6O5 — CID 155435509

IUPAC4-[(1R,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-[(1-hydroxycyclobutyl)methoxy]pyrimidine-5-carboxamide
SMILESCC(=O)N[C@H]1CC[C@@H](Oc2nc(-c3cccc(C#N)c3)nc(N)c2C(=O)NOCC2(O)CCC2)C1
InChIInChI=1S/C24H28N6O5/c1-14(31)27-17-6-7-18(11-17)35-23-19(22(32)30-34-13-24(33)8-3-9-24)20(26)28-21(29-23)16-5-2-4-15(10-16)12-25/h2,4-5,10,17-18,33H,3,6-9,11,13H2,1H3,(H,27,31)(H,30,32)(H2,26,28,29)/t17-,18+/m0/s1
InChIKeyBBZNQQOCDQWGBP-ZWKOTPCHSA-N
MW480.53 g/mol
LogP1.61
Rot. Bonds8

About 4-[(1R,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-[(1-hydroxycyclobutyl)methoxy]pyrimidine-5-carboxamide

4-[(1R,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-[(1-hydroxycyclobutyl)methoxy]pyrimidine-5-carboxamide (PubChem CID 155435509) has the molecular formula C24H28N6O5 and a molecular weight of 480.53 g/mol. Its IUPAC name is 4-[(1R,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-[(1-hydroxycyclobutyl)methoxy]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(1R,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-[(1-hydroxycyclobutyl)methoxy]pyrimidine-5-carboxamide
PubChem CID155435509
Molecular FormulaC24H28N6O5
Molecular Weight480.53 g/mol
Exact Mass480.21
IUPAC Name4-[(1R,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-[(1-hydroxycyclobutyl)methoxy]pyrimidine-5-carboxamide
SMILESCC(=O)N[C@H]1CC[C@@H](Oc2nc(-c3cccc(C#N)c3)nc(N)c2C(=O)NOCC2(O)CCC2)C1
InChIInChI=1S/C24H28N6O5/c1-14(31)27-17-6-7-18(11-17)35-23-19(22(32)30-34-13-24(33)8-3-9-24)20(26)28-21(29-23)16-5-2-4-15(10-16)12-25/h2,4-5,10,17-18,33H,3,6-9,11,13H2,1H3,(H,27,31)(H,30,32)(H2,26,28,29)/t17-,18+/m0/s1
InChIKeyBBZNQQOCDQWGBP-ZWKOTPCHSA-N
XLogP1.61
TPSA172.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(1S,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155435625
ethyl 4-[(1R)-3-acetamidocyclopentyl]oxy-2-(3-cyanophenyl)-6-(methylamino)pyrimidine-5-carboxylate
CID 155447879
4-amino-2-(3-cyanophenyl)-6-cyclobutyloxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide;difluoromethane
CID 155747495
4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine-5-carboxamide
CID 155435465
4-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)-6-[(3R,4R)-4-hydroxyoxolan-3-yl]oxypyrimidine-5-carboxamide
CID 155435506
4-amino-2-(3-cyanophenyl)-6-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155435590
4-amino-2-(3-cyanophenyl)-N-(3-hydroxy-3-methylbutan-2-yl)oxy-6-[(3S)-oxolan-3-yl]oxypyrimidine-5-carboxamide
CID 155435444
4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-[1-(1H-pyrazol-5-yl)ethoxy]pyrimidine-5-carboxamide
CID 155435536
4-amino-6-[(2S)-1-aminopropan-2-yl]oxy-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155435566
4-amino-2-(3-cyanophenyl)-6-(2-methoxyethoxy)pyrimidine-5-carboxylic acid
CID 155435448
4-amino-2-(3-cyanophenyl)-6-(2,3-dihydroxypropoxy)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155435428
4-amino-2-(3-cyanophenyl)-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155435636

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-[(1-hydroxycyclobutyl)methoxy]pyrimidine-5-carboxamide?
The IUPAC name of 4-[(1R,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-[(1-hydroxycyclobutyl)methoxy]pyrimidine-5-carboxamide (CID 155435509) is 4-[(1R,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-[(1-hydroxycyclobutyl)methoxy]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(1R,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-[(1-hydroxycyclobutyl)methoxy]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(1R,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-[(1-hydroxycyclobutyl)methoxy]pyrimidine-5-carboxamide is CC(=O)N[C@H]1CC[C@@H](Oc2nc(-c3cccc(C#N)c3)nc(N)c2C(=O)NOCC2(O)CCC2)C1.
What is the InChIKey of 4-[(1R,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-[(1-hydroxycyclobutyl)methoxy]pyrimidine-5-carboxamide?
The InChIKey is BBZNQQOCDQWGBP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H28N6O5/c1-14(31)27-17-6-7-18(11-17)35-23-19(22(32)30-34-13-24(33)8-3-9-24)20(26)28-21(29-23)16-5-2-4-15(10-16)12-25/h2,4-5,10,17-18,33H,3,6-9,11,13H2,1H3,(H,27,31)(H,30,32)(H2,26,28,29)/t17-,18+/m0/s1.
What are the key properties of 4-[(1R,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-[(1-hydroxycyclobutyl)methoxy]pyrimidine-5-carboxamide?
4-[(1R,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-[(1-hydroxycyclobutyl)methoxy]pyrimidine-5-carboxamide has a molecular weight of 480.53 g/mol, XLogP of 1.61, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-[(1-hydroxycyclobutyl)methoxy]pyrimidine-5-carboxamide is sourced from PubChem (CID 155435509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).