(2S)-2-[(5-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

C27H35FN6O3 — CID 139463371

IUPAC(2S)-2-[(5-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESCOCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2cccc(F)c12)C(=O)O
InChIInChI=1S/C27H35FN6O3/c1-37-17-16-34(14-3-2-7-20-11-10-19-6-5-13-29-25(19)32-20)15-12-23(27(35)36)33-26-24-21(28)8-4-9-22(24)30-18-31-26/h4,8-11,18,23H,2-3,5-7,12-17H2,1H3,(H,29,32)(H,35,36)(H,30,31,33)/t23-/m0/s1
InChIKeyRVAMGWGBJBYJPF-QHCPKHFHSA-N
MW510.61 g/mol
LogP3.75
Rot. Bonds14

About (2S)-2-[(5-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

(2S)-2-[(5-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139463371) has the molecular formula C27H35FN6O3 and a molecular weight of 510.61 g/mol. Its IUPAC name is (2S)-2-[(5-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
PubChem CID139463371
Molecular FormulaC27H35FN6O3
Molecular Weight510.61 g/mol
Exact Mass510.28
IUPAC Name(2S)-2-[(5-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESCOCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2cccc(F)c12)C(=O)O
InChIInChI=1S/C27H35FN6O3/c1-37-17-16-34(14-3-2-7-20-11-10-19-6-5-13-29-25(19)32-20)15-12-23(27(35)36)33-26-24-21(28)8-4-9-22(24)30-18-31-26/h4,8-11,18,23H,2-3,5-7,12-17H2,1H3,(H,29,32)(H,35,36)(H,30,31,33)/t23-/m0/s1
InChIKeyRVAMGWGBJBYJPF-QHCPKHFHSA-N
XLogP3.75
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

CID 135390719
CID 135390719
CID 49872835
CID 49872835
CID 49872924
CID 49872924
CID 124168199
CID 124168199
CID 139463293
CID 139463293
CID 139463413
CID 139463413
CID 139463566
CID 139463566
CID 139463877
CID 139463877
CID 139464179
CID 139464179
CID 661790
CID 661790
CID 731982
CID 731982
CID 2792414
CID 2792414

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[(5-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139463371) is (2S)-2-[(5-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[(5-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[(5-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2cccc(F)c12)C(=O)O.
What is the InChIKey of (2S)-2-[(5-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The InChIKey is RVAMGWGBJBYJPF-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H35FN6O3/c1-37-17-16-34(14-3-2-7-20-11-10-19-6-5-13-29-25(19)32-20)15-12-23(27(35)36)33-26-24-21(28)8-4-9-22(24)30-18-31-26/h4,8-11,18,23H,2-3,5-7,12-17H2,1H3,(H,29,32)(H,35,36)(H,30,31,33)/t23-/m0/s1.
What are the key properties of (2S)-2-[(5-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
(2S)-2-[(5-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 510.61 g/mol, XLogP of 3.75, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 139463371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).