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

C26H32F2N6O2 — CID 139463971

IUPAC(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CC(F)F)Nc1ncnc2ccccc12
InChIInChI=1S/C26H32F2N6O2/c27-23(28)16-34(14-4-3-7-19-11-10-18-6-5-13-29-24(18)32-19)15-12-22(26(35)36)33-25-20-8-1-2-9-21(20)30-17-31-25/h1-2,8-11,17,22-23H,3-7,12-16H2,(H,29,32)(H,35,36)(H,30,31,33)/t22-/m0/s1
InChIKeyQLQWVDXKTCOBFF-QFIPXVFZSA-N
MW498.58 g/mol
LogP4.23
Rot. Bonds13

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

(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid (PubChem CID 139463971) has the molecular formula C26H32F2N6O2 and a molecular weight of 498.58 g/mol. Its IUPAC name is (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
PubChem CID139463971
Molecular FormulaC26H32F2N6O2
Molecular Weight498.58 g/mol
Exact Mass498.26
IUPAC Name(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CC(F)F)Nc1ncnc2ccccc12
InChIInChI=1S/C26H32F2N6O2/c27-23(28)16-34(14-4-3-7-19-11-10-18-6-5-13-29-24(18)32-19)15-12-22(26(35)36)33-25-20-8-1-2-9-21(20)30-17-31-25/h1-2,8-11,17,22-23H,3-7,12-16H2,(H,29,32)(H,35,36)(H,30,31,33)/t22-/m0/s1
InChIKeyQLQWVDXKTCOBFF-QFIPXVFZSA-N
XLogP4.23
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 135390719
CID 135390719
CID 139463293
CID 139463293
CID 139463413
CID 139463413
CID 139463877
CID 139463877
CID 139464179
CID 139464179
CID 2792414
CID 2792414
CID 49797246
CID 49797246
CID 9892415
CID 9892415
CID 119098913
CID 119098913
CID 139463371
CID 139463371
CID 139463403
CID 139463403
CID 139463411
CID 139463411

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?
The IUPAC name of (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid (CID 139463971) is (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid.
What is the SMILES notation for (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?
The canonical SMILES for (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CC(F)F)Nc1ncnc2ccccc12.
What is the InChIKey of (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?
The InChIKey is QLQWVDXKTCOBFF-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H32F2N6O2/c27-23(28)16-34(14-4-3-7-19-11-10-18-6-5-13-29-24(18)32-19)15-12-22(26(35)36)33-25-20-8-1-2-9-21(20)30-17-31-25/h1-2,8-11,17,22-23H,3-7,12-16H2,(H,29,32)(H,35,36)(H,30,31,33)/t22-/m0/s1.
What are the key properties of (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?
(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid has a molecular weight of 498.58 g/mol, XLogP of 4.23, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid is sourced from PubChem (CID 139463971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).