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

C24H34F2N6O3 — CID 139464384

IUPAC(2S)-2-[[6-(difluoromethyl)pyrimidin-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](Nc1cc(C(F)F)ncn1)C(=O)O
InChIInChI=1S/C24H34F2N6O3/c1-35-14-13-32(11-3-2-6-18-8-7-17-5-4-10-27-23(17)30-18)12-9-19(24(33)34)31-21-15-20(22(25)26)28-16-29-21/h7-8,15-16,19,22H,2-6,9-14H2,1H3,(H,27,30)(H,33,34)(H,28,29,31)/t19-/m0/s1
InChIKeyLUAINELMEBRPFK-IBGZPJMESA-N
MW492.57 g/mol
LogP3.39
Rot. Bonds15

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

(2S)-2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139464384) has the molecular formula C24H34F2N6O3 and a molecular weight of 492.57 g/mol. Its IUPAC name is (2S)-2-[[6-(difluoromethyl)pyrimidin-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-[[6-(difluoromethyl)pyrimidin-4-yl]amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
PubChem CID139464384
Molecular FormulaC24H34F2N6O3
Molecular Weight492.57 g/mol
Exact Mass492.27
IUPAC Name(2S)-2-[[6-(difluoromethyl)pyrimidin-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](Nc1cc(C(F)F)ncn1)C(=O)O
InChIInChI=1S/C24H34F2N6O3/c1-35-14-13-32(11-3-2-6-18-8-7-17-5-4-10-27-23(17)30-18)12-9-19(24(33)34)31-21-15-20(22(25)26)28-16-29-21/h7-8,15-16,19,22H,2-6,9-14H2,1H3,(H,27,30)(H,33,34)(H,28,29,31)/t19-/m0/s1
InChIKeyLUAINELMEBRPFK-IBGZPJMESA-N
XLogP3.39
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.39
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-(difluoromethyl)pyrimidin-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(difluoromethyl)pyrimidin-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-[[6-(difluoromethyl)pyrimidin-4-yl]amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139464384) is (2S)-2-[[6-(difluoromethyl)pyrimidin-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-[[6-(difluoromethyl)pyrimidin-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-[[6-(difluoromethyl)pyrimidin-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](Nc1cc(C(F)F)ncn1)C(=O)O.
What is the InChIKey of (2S)-2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The InChIKey is LUAINELMEBRPFK-IBGZPJMESA-N. The full InChI is InChI=1S/C24H34F2N6O3/c1-35-14-13-32(11-3-2-6-18-8-7-17-5-4-10-27-23(17)30-18)12-9-19(24(33)34)31-21-15-20(22(25)26)28-16-29-21/h7-8,15-16,19,22H,2-6,9-14H2,1H3,(H,27,30)(H,33,34)(H,28,29,31)/t19-/m0/s1.
What are the key properties of (2S)-2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
(2S)-2-[[6-(difluoromethyl)pyrimidin-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 492.57 g/mol, XLogP of 3.39, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(difluoromethyl)pyrimidin-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 139464384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).