(2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

C29H39FN6O3 — CID 139463688

IUPAC(2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESCO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1nc(C)nc2cc(F)ccc12)C(=O)O
InChIInChI=1S/C29H39FN6O3/c1-19(39-3)18-36(15-5-4-8-23-11-9-21-7-6-14-31-27(21)34-23)16-13-25(29(37)38)35-28-24-12-10-22(30)17-26(24)32-20(2)33-28/h9-12,17,19,25H,4-8,13-16,18H2,1-3H3,(H,31,34)(H,37,38)(H,32,33,35)/t19-,25+/m1/s1
InChIKeyIOJXFJFHNHQUKS-CLOONOSVSA-N
MW538.67 g/mol
LogP4.45
Rot. Bonds14

About (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

(2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139463688) has the molecular formula C29H39FN6O3 and a molecular weight of 538.67 g/mol. Its IUPAC name is (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
PubChem CID139463688
Molecular FormulaC29H39FN6O3
Molecular Weight538.67 g/mol
Exact Mass538.31
IUPAC Name(2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESCO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1nc(C)nc2cc(F)ccc12)C(=O)O
InChIInChI=1S/C29H39FN6O3/c1-19(39-3)18-36(15-5-4-8-23-11-9-21-7-6-14-31-27(21)34-23)16-13-25(29(37)38)35-28-24-12-10-22(30)17-26(24)32-20(2)33-28/h9-12,17,19,25H,4-8,13-16,18H2,1-3H3,(H,31,34)(H,37,38)(H,32,33,35)/t19-,25+/m1/s1
InChIKeyIOJXFJFHNHQUKS-CLOONOSVSA-N
XLogP4.45
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139463688) is (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is CO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1nc(C)nc2cc(F)ccc12)C(=O)O.
What is the InChIKey of (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The InChIKey is IOJXFJFHNHQUKS-CLOONOSVSA-N. The full InChI is InChI=1S/C29H39FN6O3/c1-19(39-3)18-36(15-5-4-8-23-11-9-21-7-6-14-31-27(21)34-23)16-13-25(29(37)38)35-28-24-12-10-22(30)17-26(24)32-20(2)33-28/h9-12,17,19,25H,4-8,13-16,18H2,1-3H3,(H,31,34)(H,37,38)(H,32,33,35)/t19-,25+/m1/s1.
What are the key properties of (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
(2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 538.67 g/mol, XLogP of 4.45, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 139463688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).