N-[(1S)-2-hydroxy-1-phenylethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide

C25H27N7O2 — CID 56948860

IUPACN-[(1S)-2-hydroxy-1-phenylethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide
SMILESCN(c1ccc(C(=O)N[C@H](CO)c2ccccc2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C25H27N7O2/c1-31(19-10-12-32(14-19)24-20-9-11-26-23(20)28-16-29-24)22-8-7-18(13-27-22)25(34)30-21(15-33)17-5-3-2-4-6-17/h2-9,11,13,16,19,21,33H,10,12,14-15H2,1H3,(H,30,34)(H,26,28,29)/t19-,21-/m1/s1
InChIKeyCDKWFFPPBGSFBX-TZIWHRDSSA-N
MW457.54 g/mol
LogP2.53
Rot. Bonds7

About N-[(1S)-2-hydroxy-1-phenylethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide

N-[(1S)-2-hydroxy-1-phenylethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide (PubChem CID 56948860) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-1-phenylethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-hydroxy-1-phenylethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide
PubChem CID56948860
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC NameN-[(1S)-2-hydroxy-1-phenylethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide
SMILESCN(c1ccc(C(=O)N[C@H](CO)c2ccccc2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C25H27N7O2/c1-31(19-10-12-32(14-19)24-20-9-11-26-23(20)28-16-29-24)22-8-7-18(13-27-22)25(34)30-21(15-33)17-5-3-2-4-6-17/h2-9,11,13,16,19,21,33H,10,12,14-15H2,1H3,(H,30,34)(H,26,28,29)/t19-,21-/m1/s1
InChIKeyCDKWFFPPBGSFBX-TZIWHRDSSA-N
XLogP2.53
TPSA110.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-hydroxy-1-phenylethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide?
The IUPAC name of N-[(1S)-2-hydroxy-1-phenylethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide (CID 56948860) is N-[(1S)-2-hydroxy-1-phenylethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-hydroxy-1-phenylethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide?
The canonical SMILES for N-[(1S)-2-hydroxy-1-phenylethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide is CN(c1ccc(C(=O)N[C@H](CO)c2ccccc2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of N-[(1S)-2-hydroxy-1-phenylethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide?
The InChIKey is CDKWFFPPBGSFBX-TZIWHRDSSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-31(19-10-12-32(14-19)24-20-9-11-26-23(20)28-16-29-24)22-8-7-18(13-27-22)25(34)30-21(15-33)17-5-3-2-4-6-17/h2-9,11,13,16,19,21,33H,10,12,14-15H2,1H3,(H,30,34)(H,26,28,29)/t19-,21-/m1/s1.
What are the key properties of N-[(1S)-2-hydroxy-1-phenylethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide?
N-[(1S)-2-hydroxy-1-phenylethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide has a molecular weight of 457.54 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-hydroxy-1-phenylethyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 56948860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).