1-O-tert-butyl 4-O-(3-pyridin-4-ylpropyl) (2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanedioate

C36H49N7O4 — CID 58149561

IUPAC1-O-tert-butyl 4-O-(3-pyridin-4-ylpropyl) (2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanedioate
SMILESCc1nc(NC[C@H](CC(=O)OCCCc2ccncc2)C(=O)OC(C)(C)C)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1
InChIInChI=1S/C36H49N7O4/c1-24-32(39-23-29(35(45)47-36(3,4)5)22-31(44)46-21-7-8-26-12-17-37-18-13-26)40-25(2)41-34(24)43-19-14-27(15-20-43)30-11-10-28-9-6-16-38-33(28)42-30/h10-13,17-18,27,29H,6-9,14-16,19-23H2,1-5H3,(H,38,42)(H,39,40,41)/t29-/m0/s1
InChIKeyMUNLNSQCKNEHMU-LJAQVGFWSA-N
MW643.83 g/mol
LogP5.56
Rot. Bonds12

About 1-O-tert-butyl 4-O-(3-pyridin-4-ylpropyl) (2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanedioate

1-O-tert-butyl 4-O-(3-pyridin-4-ylpropyl) (2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanedioate (PubChem CID 58149561) has the molecular formula C36H49N7O4 and a molecular weight of 643.83 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-(3-pyridin-4-ylpropyl) (2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-(3-pyridin-4-ylpropyl) (2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanedioate
PubChem CID58149561
Molecular FormulaC36H49N7O4
Molecular Weight643.83 g/mol
Exact Mass643.38
IUPAC Name1-O-tert-butyl 4-O-(3-pyridin-4-ylpropyl) (2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanedioate
SMILESCc1nc(NC[C@H](CC(=O)OCCCc2ccncc2)C(=O)OC(C)(C)C)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1
InChIInChI=1S/C36H49N7O4/c1-24-32(39-23-29(35(45)47-36(3,4)5)22-31(44)46-21-7-8-26-12-17-37-18-13-26)40-25(2)41-34(24)43-19-14-27(15-20-43)30-11-10-28-9-6-16-38-33(28)42-30/h10-13,17-18,27,29H,6-9,14-16,19-23H2,1-5H3,(H,38,42)(H,39,40,41)/t29-/m0/s1
InChIKeyMUNLNSQCKNEHMU-LJAQVGFWSA-N
XLogP5.56
TPSA131.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500643.83
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 4-O-(3-pyridin-4-ylpropyl) (2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanedioate with MolForge

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Related Compounds

1-{3-[2-(Tetrahydropyran-4-ylamino)pyridin-4-yl][2,6]naphthyridin-1-yl}piperidine-4-carboxylicAcidEthylamide
CID 46900386
1-{3-[2-(Tetrahydropyran-4-ylamino)pyridin-4-yl][2,6]naphthyridin-1-yl}piperidine-4-carboxylic Acid Isopropylamide
CID 46900387
1-{3-[2-(Tetrahydropyran-4-ylamino)pyridin-4-yl][2,6]naphthyridin-1-yl}piperidine-4-carboxylic Acid Isobutylamide
CID 46900388
1-[7-(6-amino-3-pyridinyl)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 25000735
1-[7-(6-amino-3-pyridinyl)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-N-methylpiperidine-4-carboxamide
CID 59703443
(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid
CID 139463938
(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid
CID 139464444
(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)butanoic acid
CID 139464496
(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid
CID 139464661
US11180494, Example 225
CID 146462461
[1-methyl-3-(2-methyl-4-pyridinyl)piperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 163200280
[(3R,4R)-1-methyl-3-(2-methyl-4-pyridinyl)piperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 163200281

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-(3-pyridin-4-ylpropyl) (2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-(3-pyridin-4-ylpropyl) (2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanedioate (CID 58149561) is 1-O-tert-butyl 4-O-(3-pyridin-4-ylpropyl) (2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-(3-pyridin-4-ylpropyl) (2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-(3-pyridin-4-ylpropyl) (2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanedioate is Cc1nc(NC[C@H](CC(=O)OCCCc2ccncc2)C(=O)OC(C)(C)C)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1.
What is the InChIKey of 1-O-tert-butyl 4-O-(3-pyridin-4-ylpropyl) (2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanedioate?
The InChIKey is MUNLNSQCKNEHMU-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H49N7O4/c1-24-32(39-23-29(35(45)47-36(3,4)5)22-31(44)46-21-7-8-26-12-17-37-18-13-26)40-25(2)41-34(24)43-19-14-27(15-20-43)30-11-10-28-9-6-16-38-33(28)42-30/h10-13,17-18,27,29H,6-9,14-16,19-23H2,1-5H3,(H,38,42)(H,39,40,41)/t29-/m0/s1.
What are the key properties of 1-O-tert-butyl 4-O-(3-pyridin-4-ylpropyl) (2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanedioate?
1-O-tert-butyl 4-O-(3-pyridin-4-ylpropyl) (2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanedioate has a molecular weight of 643.83 g/mol, XLogP of 5.56, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-(3-pyridin-4-ylpropyl) (2S)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanedioate is sourced from PubChem (CID 58149561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).