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

C24H32F2N6O2 — CID 139464733

IUPAC(2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)C1CC1)Nc1cc(C(F)F)ncn1
InChIInChI=1S/C24H32F2N6O2/c25-22(26)20-14-21(29-15-28-20)31-19(24(33)34)10-13-32(18-8-9-18)12-2-1-5-17-7-6-16-4-3-11-27-23(16)30-17/h6-7,14-15,18-19,22H,1-5,8-13H2,(H,27,30)(H,33,34)(H,28,29,31)/t19-/m0/s1
InChIKeyPNKBWMFDXVFJCQ-IBGZPJMESA-N
MW474.56 g/mol
LogP3.91
Rot. Bonds13

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

(2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]butanoic acid (PubChem CID 139464733) has the molecular formula C24H32F2N6O2 and a molecular weight of 474.56 g/mol. Its IUPAC name is (2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]butanoic acid
PubChem CID139464733
Molecular FormulaC24H32F2N6O2
Molecular Weight474.56 g/mol
Exact Mass474.26
IUPAC Name(2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)C1CC1)Nc1cc(C(F)F)ncn1
InChIInChI=1S/C24H32F2N6O2/c25-22(26)20-14-21(29-15-28-20)31-19(24(33)34)10-13-32(18-8-9-18)12-2-1-5-17-7-6-16-4-3-11-27-23(16)30-17/h6-7,14-15,18-19,22H,1-5,8-13H2,(H,27,30)(H,33,34)(H,28,29,31)/t19-/m0/s1
InChIKeyPNKBWMFDXVFJCQ-IBGZPJMESA-N
XLogP3.91
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.91
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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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]butanoic acid?
The IUPAC name of (2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]butanoic acid (CID 139464733) is (2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]butanoic acid?
The canonical SMILES for (2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]butanoic acid is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)C1CC1)Nc1cc(C(F)F)ncn1.
What is the InChIKey of (2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]butanoic acid?
The InChIKey is PNKBWMFDXVFJCQ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H32F2N6O2/c25-22(26)20-14-21(29-15-28-20)31-19(24(33)34)10-13-32(18-8-9-18)12-2-1-5-17-7-6-16-4-3-11-27-23(16)30-17/h6-7,14-15,18-19,22H,1-5,8-13H2,(H,27,30)(H,33,34)(H,28,29,31)/t19-/m0/s1.
What are the key properties of (2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]butanoic acid?
(2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]butanoic acid has a molecular weight of 474.56 g/mol, XLogP of 3.91, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]butanoic acid is sourced from PubChem (CID 139464733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).