(2S)-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid

C23H32F2N6O2 — CID 139463337

IUPAC(2S)-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCC(F)F)Nc1ccncn1
InChIInChI=1S/C23H32F2N6O2/c24-20(25)10-15-31(14-9-19(23(32)33)30-21-8-12-26-16-28-21)13-2-1-5-18-7-6-17-4-3-11-27-22(17)29-18/h6-8,12,16,19-20H,1-5,9-11,13-15H2,(H,27,29)(H,32,33)(H,26,28,30)/t19-/m0/s1
InChIKeyOQXNEDWHPXBBEP-IBGZPJMESA-N
MW462.55 g/mol
LogP3.46
Rot. Bonds14

About (2S)-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid

(2S)-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid (PubChem CID 139463337) has the molecular formula C23H32F2N6O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is (2S)-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid
PubChem CID139463337
Molecular FormulaC23H32F2N6O2
Molecular Weight462.55 g/mol
Exact Mass462.26
IUPAC Name(2S)-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCC(F)F)Nc1ccncn1
InChIInChI=1S/C23H32F2N6O2/c24-20(25)10-15-31(14-9-19(23(32)33)30-21-8-12-26-16-28-21)13-2-1-5-18-7-6-17-4-3-11-27-22(17)29-18/h6-8,12,16,19-20H,1-5,9-11,13-15H2,(H,27,29)(H,32,33)(H,26,28,30)/t19-/m0/s1
InChIKeyOQXNEDWHPXBBEP-IBGZPJMESA-N
XLogP3.46
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.46
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

(2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid
CID 139464320
(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid
CID 139463469
(2S)-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid
CID 139464215
2-[(3-cyanopyrazin-2-yl)amino]-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139464260
2-[(5-bromopyrimidin-4-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139463739
4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 139463603
(2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139464211
2-[(3-aminopyrazin-2-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 174206732
4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid
CID 139463305
(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid
CID 139463598
4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid
CID 156690278
(2S)-2-[(3-cyanopyrazin-2-yl)amino]-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139463588

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid?
The IUPAC name of (2S)-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid (CID 139463337) is (2S)-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid.
What is the SMILES notation for (2S)-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid?
The canonical SMILES for (2S)-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCC(F)F)Nc1ccncn1.
What is the InChIKey of (2S)-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid?
The InChIKey is OQXNEDWHPXBBEP-IBGZPJMESA-N. The full InChI is InChI=1S/C23H32F2N6O2/c24-20(25)10-15-31(14-9-19(23(32)33)30-21-8-12-26-16-28-21)13-2-1-5-18-7-6-17-4-3-11-27-22(17)29-18/h6-8,12,16,19-20H,1-5,9-11,13-15H2,(H,27,29)(H,32,33)(H,26,28,30)/t19-/m0/s1.
What are the key properties of (2S)-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid?
(2S)-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid has a molecular weight of 462.55 g/mol, XLogP of 3.46, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid is sourced from PubChem (CID 139463337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).