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

C23H33FN6O2 — CID 139464320

IUPAC(2S)-4-[3-fluoropropyl-[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(CCCF)CCCCc1ccc2c(n1)NCCC2)Nc1ccncn1
InChIInChI=1S/C23H33FN6O2/c24-11-4-15-30(16-10-20(23(31)32)29-21-9-13-25-17-27-21)14-2-1-6-19-8-7-18-5-3-12-26-22(18)28-19/h7-9,13,17,20H,1-6,10-12,14-16H2,(H,26,28)(H,31,32)(H,25,27,29)/t20-/m0/s1
InChIKeyFGIKGZRABGAHSY-FQEVSTJZSA-N
MW444.56 g/mol
LogP3.17
Rot. Bonds14

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

(2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid (PubChem CID 139464320) has the molecular formula C23H33FN6O2 and a molecular weight of 444.56 g/mol. Its IUPAC name is (2S)-4-[3-fluoropropyl-[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-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid
PubChem CID139464320
Molecular FormulaC23H33FN6O2
Molecular Weight444.56 g/mol
Exact Mass444.26
IUPAC Name(2S)-4-[3-fluoropropyl-[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(CCCF)CCCCc1ccc2c(n1)NCCC2)Nc1ccncn1
InChIInChI=1S/C23H33FN6O2/c24-11-4-15-30(16-10-20(23(31)32)29-21-9-13-25-17-27-21)14-2-1-6-19-8-7-18-5-3-12-26-22(18)28-19/h7-9,13,17,20H,1-6,10-12,14-16H2,(H,26,28)(H,31,32)(H,25,27,29)/t20-/m0/s1
InChIKeyFGIKGZRABGAHSY-FQEVSTJZSA-N
XLogP3.17
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.17
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-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid
CID 139463337
(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
(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
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)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[4,3-d]pyrimidin-4-ylamino)butanoic acid
CID 169428843
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-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid
CID 139463466
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
(3S)-3-amino-5-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one
CID 139481324
3-amino-5-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one
CID 174152834
(2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid
CID 139467620

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-fluoropropyl-[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-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid (CID 139464320) is (2S)-4-[3-fluoropropyl-[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-fluoropropyl-[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-fluoropropyl-[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(CCCF)CCCCc1ccc2c(n1)NCCC2)Nc1ccncn1.
What is the InChIKey of (2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid?
The InChIKey is FGIKGZRABGAHSY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H33FN6O2/c24-11-4-15-30(16-10-20(23(31)32)29-21-9-13-25-17-27-21)14-2-1-6-19-8-7-18-5-3-12-26-22(18)28-19/h7-9,13,17,20H,1-6,10-12,14-16H2,(H,26,28)(H,31,32)(H,25,27,29)/t20-/m0/s1.
What are the key properties of (2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid?
(2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid has a molecular weight of 444.56 g/mol, XLogP of 3.17, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid is sourced from PubChem (CID 139464320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).