N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-hydroxycyclopropane-1-carboxamide

C23H24ClN5O3 — CID 134282810

IUPACN-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-hydroxycyclopropane-1-carboxamide
SMILESO=C(c1ccccc1Cl)c1c[nH]c2ncnc(NC3CCC(NC(=O)C4(O)CC4)CC3)c12
InChIInChI=1S/C23H24ClN5O3/c24-17-4-2-1-3-15(17)19(30)16-11-25-20-18(16)21(27-12-26-20)28-13-5-7-14(8-6-13)29-22(31)23(32)9-10-23/h1-4,11-14,32H,5-10H2,(H,29,31)(H2,25,26,27,28)
InChIKeyGOMHRDUKNCQZEE-UHFFFAOYSA-N
MW453.93 g/mol
LogP3.21
Rot. Bonds6

About N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-hydroxycyclopropane-1-carboxamide

N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-hydroxycyclopropane-1-carboxamide (PubChem CID 134282810) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-hydroxycyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-hydroxycyclopropane-1-carboxamide
PubChem CID134282810
Molecular FormulaC23H24ClN5O3
Molecular Weight453.93 g/mol
Exact Mass453.16
IUPAC NameN-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-hydroxycyclopropane-1-carboxamide
SMILESO=C(c1ccccc1Cl)c1c[nH]c2ncnc(NC3CCC(NC(=O)C4(O)CC4)CC3)c12
InChIInChI=1S/C23H24ClN5O3/c24-17-4-2-1-3-15(17)19(30)16-11-25-20-18(16)21(27-12-26-20)28-13-5-7-14(8-6-13)29-22(31)23(32)9-10-23/h1-4,11-14,32H,5-10H2,(H,29,31)(H2,25,26,27,28)
InChIKeyGOMHRDUKNCQZEE-UHFFFAOYSA-N
XLogP3.21
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.21
H-Bond Donors ≤ 54
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]-1-hydroxycyclopropane-1-carboxamide?
The IUPAC name of N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-hydroxycyclopropane-1-carboxamide (CID 134282810) is N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-hydroxycyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-hydroxycyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-hydroxycyclopropane-1-carboxamide is O=C(c1ccccc1Cl)c1c[nH]c2ncnc(NC3CCC(NC(=O)C4(O)CC4)CC3)c12.
What is the InChIKey of N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-hydroxycyclopropane-1-carboxamide?
The InChIKey is GOMHRDUKNCQZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3/c24-17-4-2-1-3-15(17)19(30)16-11-25-20-18(16)21(27-12-26-20)28-13-5-7-14(8-6-13)29-22(31)23(32)9-10-23/h1-4,11-14,32H,5-10H2,(H,29,31)(H2,25,26,27,28).
What are the key properties of N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-hydroxycyclopropane-1-carboxamide?
N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-hydroxycyclopropane-1-carboxamide has a molecular weight of 453.93 g/mol, XLogP of 3.21, 6 rotatable bonds, 4 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]-1-hydroxycyclopropane-1-carboxamide is sourced from PubChem (CID 134282810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).