(2S)-2-[(6-chloropyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

C24H34ClFN6O3 — CID 139463544

IUPAC(2S)-2-[(6-chloropyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESCOC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cc(Cl)ncn1)C(=O)O
InChIInChI=1S/C24H34ClFN6O3/c1-35-15-18(26)14-32(12-9-20(24(33)34)31-22-13-21(25)28-16-29-22)11-3-2-6-19-8-7-17-5-4-10-27-23(17)30-19/h7-8,13,16,18,20H,2-6,9-12,14-15H2,1H3,(H,27,30)(H,33,34)(H,28,29,31)/t18-,20-/m0/s1
InChIKeyDBNGCKIFVVOWQP-ICSRJNTNSA-N
MW509.03 g/mol
LogP3.45
Rot. Bonds15

About (2S)-2-[(6-chloropyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

(2S)-2-[(6-chloropyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139463544) has the molecular formula C24H34ClFN6O3 and a molecular weight of 509.03 g/mol. Its IUPAC name is (2S)-2-[(6-chloropyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-chloropyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
PubChem CID139463544
Molecular FormulaC24H34ClFN6O3
Molecular Weight509.03 g/mol
Exact Mass508.24
IUPAC Name(2S)-2-[(6-chloropyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESCOC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cc(Cl)ncn1)C(=O)O
InChIInChI=1S/C24H34ClFN6O3/c1-35-15-18(26)14-32(12-9-20(24(33)34)31-22-13-21(25)28-16-29-22)11-3-2-6-19-8-7-17-5-4-10-27-23(17)30-19/h7-8,13,16,18,20H,2-6,9-12,14-15H2,1H3,(H,27,30)(H,33,34)(H,28,29,31)/t18-,20-/m0/s1
InChIKeyDBNGCKIFVVOWQP-ICSRJNTNSA-N
XLogP3.45
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.03
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[(6-chloropyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-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-[(6-chloropyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[(6-chloropyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139463544) is (2S)-2-[(6-chloropyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[(6-chloropyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[(6-chloropyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is COC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cc(Cl)ncn1)C(=O)O.
What is the InChIKey of (2S)-2-[(6-chloropyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The InChIKey is DBNGCKIFVVOWQP-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H34ClFN6O3/c1-35-15-18(26)14-32(12-9-20(24(33)34)31-22-13-21(25)28-16-29-22)11-3-2-6-19-8-7-17-5-4-10-27-23(17)30-19/h7-8,13,16,18,20H,2-6,9-12,14-15H2,1H3,(H,27,30)(H,33,34)(H,28,29,31)/t18-,20-/m0/s1.
What are the key properties of (2S)-2-[(6-chloropyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
(2S)-2-[(6-chloropyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 509.03 g/mol, XLogP of 3.45, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-chloropyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 139463544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).