(2S)-4-[2-(4-fluorophenoxy)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

C29H35FN8O3 — CID 139463649

IUPAC(2S)-4-[2-(4-fluorophenoxy)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
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccc(F)cc1)Nc1ncnc2[nH]ncc12
InChIInChI=1S/C29H35FN8O3/c30-21-7-10-23(11-8-21)41-17-16-38(14-2-1-5-22-9-6-20-4-3-13-31-26(20)35-22)15-12-25(29(39)40)36-27-24-18-34-37-28(24)33-19-32-27/h6-11,18-19,25H,1-5,12-17H2,(H,31,35)(H,39,40)(H2,32,33,34,36,37)/t25-/m0/s1
InChIKeyNYIJVOPSVVFNKF-VWLOTQADSA-N
MW562.65 g/mol
LogP3.90
Rot. Bonds15

About (2S)-4-[2-(4-fluorophenoxy)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

(2S)-4-[2-(4-fluorophenoxy)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 (PubChem CID 139463649) has the molecular formula C29H35FN8O3 and a molecular weight of 562.65 g/mol. Its IUPAC name is (2S)-4-[2-(4-fluorophenoxy)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.

Molecular Properties

Compound Name(2S)-4-[2-(4-fluorophenoxy)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
PubChem CID139463649
Molecular FormulaC29H35FN8O3
Molecular Weight562.65 g/mol
Exact Mass562.28
IUPAC Name(2S)-4-[2-(4-fluorophenoxy)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
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccc(F)cc1)Nc1ncnc2[nH]ncc12
InChIInChI=1S/C29H35FN8O3/c30-21-7-10-23(11-8-21)41-17-16-38(14-2-1-5-22-9-6-20-4-3-13-31-26(20)35-22)15-12-25(29(39)40)36-27-24-18-34-37-28(24)33-19-32-27/h6-11,18-19,25H,1-5,12-17H2,(H,31,35)(H,39,40)(H2,32,33,34,36,37)/t25-/m0/s1
InChIKeyNYIJVOPSVVFNKF-VWLOTQADSA-N
XLogP3.90
TPSA141.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.65
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(4-fluorophenoxy)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?
The IUPAC name of (2S)-4-[2-(4-fluorophenoxy)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 139463649) is (2S)-4-[2-(4-fluorophenoxy)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.
What is the SMILES notation for (2S)-4-[2-(4-fluorophenoxy)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?
The canonical SMILES for (2S)-4-[2-(4-fluorophenoxy)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 is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccc(F)cc1)Nc1ncnc2[nH]ncc12.
What is the InChIKey of (2S)-4-[2-(4-fluorophenoxy)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?
The InChIKey is NYIJVOPSVVFNKF-VWLOTQADSA-N. The full InChI is InChI=1S/C29H35FN8O3/c30-21-7-10-23(11-8-21)41-17-16-38(14-2-1-5-22-9-6-20-4-3-13-31-26(20)35-22)15-12-25(29(39)40)36-27-24-18-34-37-28(24)33-19-32-27/h6-11,18-19,25H,1-5,12-17H2,(H,31,35)(H,39,40)(H2,32,33,34,36,37)/t25-/m0/s1.
What are the key properties of (2S)-4-[2-(4-fluorophenoxy)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?
(2S)-4-[2-(4-fluorophenoxy)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 has a molecular weight of 562.65 g/mol, XLogP of 3.90, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(4-fluorophenoxy)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 is sourced from PubChem (CID 139463649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).