(2S)-2,5-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]pentanamide

C28H31FN6O3 — CID 90941776

IUPAC(2S)-2,5-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]pentanamide
SMILESNCCC[C@H](N)C(=O)Nc1ccc(-c2oc3ncnc(N4CCC(O)CC4)c3c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H31FN6O3/c29-19-7-3-17(4-8-19)23-24-26(35-14-11-21(36)12-15-35)32-16-33-28(24)38-25(23)18-5-9-20(10-6-18)34-27(37)22(31)2-1-13-30/h3-10,16,21-22,36H,1-2,11-15,30-31H2,(H,34,37)/t22-/m0/s1
InChIKeyAZSAJPVOEOBIOW-QFIPXVFZSA-N
MW518.59 g/mol
LogP3.66
Rot. Bonds8

About (2S)-2,5-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]pentanamide

(2S)-2,5-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]pentanamide (PubChem CID 90941776) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is (2S)-2,5-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]pentanamide.

Molecular Properties

Compound Name(2S)-2,5-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]pentanamide
PubChem CID90941776
Molecular FormulaC28H31FN6O3
Molecular Weight518.59 g/mol
Exact Mass518.24
IUPAC Name(2S)-2,5-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]pentanamide
SMILESNCCC[C@H](N)C(=O)Nc1ccc(-c2oc3ncnc(N4CCC(O)CC4)c3c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H31FN6O3/c29-19-7-3-17(4-8-19)23-24-26(35-14-11-21(36)12-15-35)32-16-33-28(24)38-25(23)18-5-9-20(10-6-18)34-27(37)22(31)2-1-13-30/h3-10,16,21-22,36H,1-2,11-15,30-31H2,(H,34,37)/t22-/m0/s1
InChIKeyAZSAJPVOEOBIOW-QFIPXVFZSA-N
XLogP3.66
TPSA143.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,5-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]pentanamide?
The IUPAC name of (2S)-2,5-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]pentanamide (CID 90941776) is (2S)-2,5-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]pentanamide.
What is the SMILES notation for (2S)-2,5-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]pentanamide?
The canonical SMILES for (2S)-2,5-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]pentanamide is NCCC[C@H](N)C(=O)Nc1ccc(-c2oc3ncnc(N4CCC(O)CC4)c3c2-c2ccc(F)cc2)cc1.
What is the InChIKey of (2S)-2,5-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]pentanamide?
The InChIKey is AZSAJPVOEOBIOW-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H31FN6O3/c29-19-7-3-17(4-8-19)23-24-26(35-14-11-21(36)12-15-35)32-16-33-28(24)38-25(23)18-5-9-20(10-6-18)34-27(37)22(31)2-1-13-30/h3-10,16,21-22,36H,1-2,11-15,30-31H2,(H,34,37)/t22-/m0/s1.
What are the key properties of (2S)-2,5-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]pentanamide?
(2S)-2,5-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]pentanamide has a molecular weight of 518.59 g/mol, XLogP of 3.66, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5-diamino-N-[4-[5-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)furo[2,3-d]pyrimidin-6-yl]phenyl]pentanamide is sourced from PubChem (CID 90941776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).