N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-N-methyl-2-(oxan-4-yl)acetamide

C27H32ClN5O3 — CID 134282885

IUPACN-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-N-methyl-2-(oxan-4-yl)acetamide
SMILESCN(C(=O)CC1CCOCC1)C1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CC1
InChIInChI=1S/C27H32ClN5O3/c1-33(23(34)14-17-10-12-36-13-11-17)19-8-6-18(7-9-19)32-27-24-21(15-29-26(24)30-16-31-27)25(35)20-4-2-3-5-22(20)28/h2-5,15-19H,6-14H2,1H3,(H2,29,30,31,32)
InChIKeyKGKFUMDICZUQBC-UHFFFAOYSA-N
MW510.04 g/mol
LogP4.84
Rot. Bonds7

About N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-N-methyl-2-(oxan-4-yl)acetamide

N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-N-methyl-2-(oxan-4-yl)acetamide (PubChem CID 134282885) has the molecular formula C27H32ClN5O3 and a molecular weight of 510.04 g/mol. Its IUPAC name is N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-N-methyl-2-(oxan-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-N-methyl-2-(oxan-4-yl)acetamide
PubChem CID134282885
Molecular FormulaC27H32ClN5O3
Molecular Weight510.04 g/mol
Exact Mass509.22
IUPAC NameN-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-N-methyl-2-(oxan-4-yl)acetamide
SMILESCN(C(=O)CC1CCOCC1)C1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CC1
InChIInChI=1S/C27H32ClN5O3/c1-33(23(34)14-17-10-12-36-13-11-17)19-8-6-18(7-9-19)32-27-24-21(15-29-26(24)30-16-31-27)25(35)20-4-2-3-5-22(20)28/h2-5,15-19H,6-14H2,1H3,(H2,29,30,31,32)
InChIKeyKGKFUMDICZUQBC-UHFFFAOYSA-N
XLogP4.84
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.04
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-N-methyl-2-(oxan-4-yl)acetamide?
The IUPAC name of N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-N-methyl-2-(oxan-4-yl)acetamide (CID 134282885) is N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-N-methyl-2-(oxan-4-yl)acetamide.
What is the SMILES notation for N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-N-methyl-2-(oxan-4-yl)acetamide?
The canonical SMILES for N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-N-methyl-2-(oxan-4-yl)acetamide is CN(C(=O)CC1CCOCC1)C1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CC1.
What is the InChIKey of N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-N-methyl-2-(oxan-4-yl)acetamide?
The InChIKey is KGKFUMDICZUQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O3/c1-33(23(34)14-17-10-12-36-13-11-17)19-8-6-18(7-9-19)32-27-24-21(15-29-26(24)30-16-31-27)25(35)20-4-2-3-5-22(20)28/h2-5,15-19H,6-14H2,1H3,(H2,29,30,31,32).
What are the key properties of N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-N-methyl-2-(oxan-4-yl)acetamide?
N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-N-methyl-2-(oxan-4-yl)acetamide has a molecular weight of 510.04 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-N-methyl-2-(oxan-4-yl)acetamide is sourced from PubChem (CID 134282885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).