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

C22H31F2N7O2 — CID 174206732

IUPAC2-[(3-aminopyrazin-2-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESNc1nccnc1NC(CCN(CCCCc1ccc2c(n1)NCCC2)CC(F)F)C(=O)O
InChIInChI=1S/C22H31F2N7O2/c23-18(24)14-31(13-8-17(22(32)33)30-21-19(25)26-10-11-28-21)12-2-1-5-16-7-6-15-4-3-9-27-20(15)29-16/h6-7,10-11,17-18H,1-5,8-9,12-14H2,(H2,25,26)(H,27,29)(H,28,30)(H,32,33)
InChIKeyJXGUQTCASCPSMV-UHFFFAOYSA-N
MW463.53 g/mol
LogP2.66
Rot. Bonds13

About 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

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 (PubChem CID 174206732) has the molecular formula C22H31F2N7O2 and a molecular weight of 463.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(3-aminopyrazin-2-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
PubChem CID174206732
Molecular FormulaC22H31F2N7O2
Molecular Weight463.53 g/mol
Exact Mass463.25
IUPAC Name2-[(3-aminopyrazin-2-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESNc1nccnc1NC(CCN(CCCCc1ccc2c(n1)NCCC2)CC(F)F)C(=O)O
InChIInChI=1S/C22H31F2N7O2/c23-18(24)14-31(13-8-17(22(32)33)30-21-19(25)26-10-11-28-21)12-2-1-5-16-7-6-15-4-3-9-27-20(15)29-16/h6-7,10-11,17-18H,1-5,8-9,12-14H2,(H2,25,26)(H,27,29)(H,28,30)(H,32,33)
InChIKeyJXGUQTCASCPSMV-UHFFFAOYSA-N
XLogP2.66
TPSA129.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(2S)-2-[(3-cyanopyrazin-2-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139463676
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
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
(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
(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-[2,3-dihydroxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
CID 139463628
(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-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
CID 139464493
(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)butanoic acid
CID 139464165
(2S)-4-[[(2S)-2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-fluoropyrimidin-2-yl)amino]butanoic acid
CID 163211079
(2S)-2-[(5-amino-6-ethanimidoylpyrimidin-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 155277825
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nccnc1NC(CCN(CCCCc1ccc2c(n1)NCCC2)CC(F)F)C(=O)O.
What is the InChIKey of 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?
The InChIKey is JXGUQTCASCPSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N7O2/c23-18(24)14-31(13-8-17(22(32)33)30-21-19(25)26-10-11-28-21)12-2-1-5-16-7-6-15-4-3-9-27-20(15)29-16/h6-7,10-11,17-18H,1-5,8-9,12-14H2,(H2,25,26)(H,27,29)(H,28,30)(H,32,33).
What are the key properties of 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?
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 has a molecular weight of 463.53 g/mol, XLogP of 2.66, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174206732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).