(2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxamide

C26H26ClFN6O — CID 90114583

IUPAC(2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncnc3[nH]c(-c4ccc(Cl)cc4)cc23)CCN1C(=O)N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C26H26ClFN6O/c1-16-14-33(11-12-34(16)26(35)31-17(2)18-5-9-21(28)10-6-18)25-22-13-23(32-24(22)29-15-30-25)19-3-7-20(27)8-4-19/h3-10,13,15-17H,11-12,14H2,1-2H3,(H,31,35)(H,29,30,32)/t16-,17-/m1/s1
InChIKeyQRWXXSZEQOMPEO-IAGOWNOFSA-N
MW492.99 g/mol
LogP5.40
Rot. Bonds4

About (2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxamide

(2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxamide (PubChem CID 90114583) has the molecular formula C26H26ClFN6O and a molecular weight of 492.99 g/mol. Its IUPAC name is (2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxamide
PubChem CID90114583
Molecular FormulaC26H26ClFN6O
Molecular Weight492.99 g/mol
Exact Mass492.18
IUPAC Name(2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncnc3[nH]c(-c4ccc(Cl)cc4)cc23)CCN1C(=O)N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C26H26ClFN6O/c1-16-14-33(11-12-34(16)26(35)31-17(2)18-5-9-21(28)10-6-18)25-22-13-23(32-24(22)29-15-30-25)19-3-7-20(27)8-4-19/h3-10,13,15-17H,11-12,14H2,1-2H3,(H,31,35)(H,29,30,32)/t16-,17-/m1/s1
InChIKeyQRWXXSZEQOMPEO-IAGOWNOFSA-N
XLogP5.40
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.99
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxamide (CID 90114583) is (2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxamide is C[C@@H]1CN(c2ncnc3[nH]c(-c4ccc(Cl)cc4)cc23)CCN1C(=O)N[C@H](C)c1ccc(F)cc1.
What is the InChIKey of (2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxamide?
The InChIKey is QRWXXSZEQOMPEO-IAGOWNOFSA-N. The full InChI is InChI=1S/C26H26ClFN6O/c1-16-14-33(11-12-34(16)26(35)31-17(2)18-5-9-21(28)10-6-18)25-22-13-23(32-24(22)29-15-30-25)19-3-7-20(27)8-4-19/h3-10,13,15-17H,11-12,14H2,1-2H3,(H,31,35)(H,29,30,32)/t16-,17-/m1/s1.
What are the key properties of (2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxamide?
(2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 492.99 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 90114583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).