(2S)-2-hydroxy-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide

C25H25N5O2 — CID 51000780

IUPAC(2S)-2-hydroxy-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide
SMILESO=C(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)[C@@H](O)c1ccccc1
InChIInChI=1S/C25H25N5O2/c31-22(17-6-2-1-3-7-17)25(32)29-20-10-4-8-18(14-20)19-9-5-13-30(15-19)24-21-11-12-26-23(21)27-16-28-24/h1-4,6-8,10-12,14,16,19,22,31H,5,9,13,15H2,(H,29,32)(H,26,27,28)/t19?,22-/m0/s1
InChIKeyBYEIKFHFJVSWIX-BPARTEKVSA-N
MW427.51 g/mol
LogP4.01
Rot. Bonds5

About (2S)-2-hydroxy-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide

(2S)-2-hydroxy-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide (PubChem CID 51000780) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide
PubChem CID51000780
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name(2S)-2-hydroxy-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide
SMILESO=C(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)[C@@H](O)c1ccccc1
InChIInChI=1S/C25H25N5O2/c31-22(17-6-2-1-3-7-17)25(32)29-20-10-4-8-18(14-20)19-9-5-13-30(15-19)24-21-11-12-26-23(21)27-16-28-24/h1-4,6-8,10-12,14,16,19,22,31H,5,9,13,15H2,(H,29,32)(H,26,27,28)/t19?,22-/m0/s1
InChIKeyBYEIKFHFJVSWIX-BPARTEKVSA-N
XLogP4.01
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

US10793575, Example 19
CID 139529633
2-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide
CID 162658165
[3-[4-[2-(aminomethyl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol
CID 25068614
6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]isoquinolin-1-one
CID 137640151
US10793575, Example 6
CID 139529628
US10793575, Example 17
CID 139529659
2-[(4,6-dimethyl-2-pyridinyl)amino]-N-[2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
CID 155135104
4-[4-[3-[(4-cyclopropylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 71230724
3-fluoro-N-[(2R)-2-hydroxy-2-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide
CID 89743545
US10799507, Example 12
CID 135289831
US10799507, Example 7
CID 135289834
US10799507, Example 17
CID 135302978

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide?
The IUPAC name of (2S)-2-hydroxy-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide (CID 51000780) is (2S)-2-hydroxy-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide.
What is the SMILES notation for (2S)-2-hydroxy-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide?
The canonical SMILES for (2S)-2-hydroxy-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide is O=C(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)[C@@H](O)c1ccccc1.
What is the InChIKey of (2S)-2-hydroxy-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide?
The InChIKey is BYEIKFHFJVSWIX-BPARTEKVSA-N. The full InChI is InChI=1S/C25H25N5O2/c31-22(17-6-2-1-3-7-17)25(32)29-20-10-4-8-18(14-20)19-9-5-13-30(15-19)24-21-11-12-26-23(21)27-16-28-24/h1-4,6-8,10-12,14,16,19,22,31H,5,9,13,15H2,(H,29,32)(H,26,27,28)/t19?,22-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide?
(2S)-2-hydroxy-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide has a molecular weight of 427.51 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide is sourced from PubChem (CID 51000780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).