2-[4-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-phenylacetamide

C31H35ClN6O — CID 22736191

IUPAC2-[4-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-phenylacetamide
SMILESCN1CCN(C2CCC(n3cc(-c4ccc(CC(=O)Nc5ccccc5)cc4)c4c(Cl)ncnc43)CC2)CC1
InChIInChI=1S/C31H35ClN6O/c1-36-15-17-37(18-16-36)25-11-13-26(14-12-25)38-20-27(29-30(32)33-21-34-31(29)38)23-9-7-22(8-10-23)19-28(39)35-24-5-3-2-4-6-24/h2-10,20-21,25-26H,11-19H2,1H3,(H,35,39)
InChIKeyIOOGPNDRKWSHFI-UHFFFAOYSA-N
MW543.12 g/mol
LogP5.66
Rot. Bonds6

About 2-[4-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-phenylacetamide

2-[4-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-phenylacetamide (PubChem CID 22736191) has the molecular formula C31H35ClN6O and a molecular weight of 543.12 g/mol. Its IUPAC name is 2-[4-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-phenylacetamide
PubChem CID22736191
Molecular FormulaC31H35ClN6O
Molecular Weight543.12 g/mol
Exact Mass542.26
IUPAC Name2-[4-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-phenylacetamide
SMILESCN1CCN(C2CCC(n3cc(-c4ccc(CC(=O)Nc5ccccc5)cc4)c4c(Cl)ncnc43)CC2)CC1
InChIInChI=1S/C31H35ClN6O/c1-36-15-17-37(18-16-36)25-11-13-26(14-12-25)38-20-27(29-30(32)33-21-34-31(29)38)23-9-7-22(8-10-23)19-28(39)35-24-5-3-2-4-6-24/h2-10,20-21,25-26H,11-19H2,1H3,(H,35,39)
InChIKeyIOOGPNDRKWSHFI-UHFFFAOYSA-N
XLogP5.66
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.12
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-phenylacetamide?
The IUPAC name of 2-[4-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-phenylacetamide (CID 22736191) is 2-[4-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-phenylacetamide?
The canonical SMILES for 2-[4-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-phenylacetamide is CN1CCN(C2CCC(n3cc(-c4ccc(CC(=O)Nc5ccccc5)cc4)c4c(Cl)ncnc43)CC2)CC1.
What is the InChIKey of 2-[4-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-phenylacetamide?
The InChIKey is IOOGPNDRKWSHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O/c1-36-15-17-37(18-16-36)25-11-13-26(14-12-25)38-20-27(29-30(32)33-21-34-31(29)38)23-9-7-22(8-10-23)19-28(39)35-24-5-3-2-4-6-24/h2-10,20-21,25-26H,11-19H2,1H3,(H,35,39).
What are the key properties of 2-[4-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-phenylacetamide?
2-[4-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-phenylacetamide has a molecular weight of 543.12 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-N-phenylacetamide is sourced from PubChem (CID 22736191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).