(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

C25H26FN7O — CID 90114233

IUPAC(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(c2ncnc3[nH]c(-c4ccncc4)cc23)C[C@H]1C)c1ccc(F)cc1
InChIInChI=1S/C25H26FN7O/c1-16-14-32(11-12-33(16)25(34)30-17(2)18-3-5-20(26)6-4-18)24-21-13-22(19-7-9-27-10-8-19)31-23(21)28-15-29-24/h3-10,13,15-17H,11-12,14H2,1-2H3,(H,30,34)(H,28,29,31)/t16-,17+/m1/s1
InChIKeyJQRNXKFMUGXJKG-SJORKVTESA-N
MW459.53 g/mol
LogP4.14
Rot. Bonds4

About (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 90114233) has the molecular formula C25H26FN7O and a molecular weight of 459.53 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID90114233
Molecular FormulaC25H26FN7O
Molecular Weight459.53 g/mol
Exact Mass459.22
IUPAC Name(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(c2ncnc3[nH]c(-c4ccncc4)cc23)C[C@H]1C)c1ccc(F)cc1
InChIInChI=1S/C25H26FN7O/c1-16-14-32(11-12-33(16)25(34)30-17(2)18-3-5-20(26)6-4-18)24-21-13-22(19-7-9-27-10-8-19)31-23(21)28-15-29-24/h3-10,13,15-17H,11-12,14H2,1-2H3,(H,30,34)(H,28,29,31)/t16-,17+/m1/s1
InChIKeyJQRNXKFMUGXJKG-SJORKVTESA-N
XLogP4.14
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 90114233) is (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is C[C@H](NC(=O)N1CCN(c2ncnc3[nH]c(-c4ccncc4)cc23)C[C@H]1C)c1ccc(F)cc1.
What is the InChIKey of (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is JQRNXKFMUGXJKG-SJORKVTESA-N. The full InChI is InChI=1S/C25H26FN7O/c1-16-14-32(11-12-33(16)25(34)30-17(2)18-3-5-20(26)6-4-18)24-21-13-22(19-7-9-27-10-8-19)31-23(21)28-15-29-24/h3-10,13,15-17H,11-12,14H2,1-2H3,(H,30,34)(H,28,29,31)/t16-,17+/m1/s1.
What are the key properties of (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 459.53 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 90114233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).