(2S)-2-(pyrido[3,2-d]pyrimidin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid

C27H34F3N7O3 — CID 151685853

IUPAC(2S)-2-(pyrido[3,2-d]pyrimidin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)(F)F)Nc1ncnc2cccnc12
InChIInChI=1S/C27H34F3N7O3/c28-27(29,30)17-40-16-15-37(13-2-1-6-20-9-8-19-5-3-12-32-24(19)35-20)14-10-22(26(38)39)36-25-23-21(33-18-34-25)7-4-11-31-23/h4,7-9,11,18,22H,1-3,5-6,10,12-17H2,(H,32,35)(H,38,39)(H,33,34,36)/t22-/m0/s1
InChIKeyRBNFUEGAMTYXGT-QFIPXVFZSA-N
MW561.61 g/mol
LogP3.94
Rot. Bonds15

About (2S)-2-(pyrido[3,2-d]pyrimidin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid

(2S)-2-(pyrido[3,2-d]pyrimidin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid (PubChem CID 151685853) has the molecular formula C27H34F3N7O3 and a molecular weight of 561.61 g/mol. Its IUPAC name is (2S)-2-(pyrido[3,2-d]pyrimidin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-(pyrido[3,2-d]pyrimidin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid
PubChem CID151685853
Molecular FormulaC27H34F3N7O3
Molecular Weight561.61 g/mol
Exact Mass561.27
IUPAC Name(2S)-2-(pyrido[3,2-d]pyrimidin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)(F)F)Nc1ncnc2cccnc12
InChIInChI=1S/C27H34F3N7O3/c28-27(29,30)17-40-16-15-37(13-2-1-6-20-9-8-19-5-3-12-32-24(19)35-20)14-10-22(26(38)39)36-25-23-21(33-18-34-25)7-4-11-31-23/h4,7-9,11,18,22H,1-3,5-6,10,12-17H2,(H,32,35)(H,38,39)(H,33,34,36)/t22-/m0/s1
InChIKeyRBNFUEGAMTYXGT-QFIPXVFZSA-N
XLogP3.94
TPSA125.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.61
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-(pyrido[3,2-d]pyrimidin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(pyrido[3,2-d]pyrimidin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid?
The IUPAC name of (2S)-2-(pyrido[3,2-d]pyrimidin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid (CID 151685853) is (2S)-2-(pyrido[3,2-d]pyrimidin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-(pyrido[3,2-d]pyrimidin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-(pyrido[3,2-d]pyrimidin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)(F)F)Nc1ncnc2cccnc12.
What is the InChIKey of (2S)-2-(pyrido[3,2-d]pyrimidin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid?
The InChIKey is RBNFUEGAMTYXGT-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H34F3N7O3/c28-27(29,30)17-40-16-15-37(13-2-1-6-20-9-8-19-5-3-12-32-24(19)35-20)14-10-22(26(38)39)36-25-23-21(33-18-34-25)7-4-11-31-23/h4,7-9,11,18,22H,1-3,5-6,10,12-17H2,(H,32,35)(H,38,39)(H,33,34,36)/t22-/m0/s1.
What are the key properties of (2S)-2-(pyrido[3,2-d]pyrimidin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid?
(2S)-2-(pyrido[3,2-d]pyrimidin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid has a molecular weight of 561.61 g/mol, XLogP of 3.94, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(pyrido[3,2-d]pyrimidin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid is sourced from PubChem (CID 151685853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).