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

C22H24ClN5O3 — CID 134282870

IUPAC(2R)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxypropanamide
SMILESC[C@@H](O)C(=O)NC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CC1
InChIInChI=1S/C22H24ClN5O3/c1-12(29)22(31)28-14-8-6-13(7-9-14)27-21-18-16(10-24-20(18)25-11-26-21)19(30)15-4-2-3-5-17(15)23/h2-5,10-14,29H,6-9H2,1H3,(H,28,31)(H2,24,25,26,27)/t12-,13?,14?/m1/s1
InChIKeyKGVNKHPBSADBPM-IYXRBSQSSA-N
MW441.92 g/mol
LogP3.06
Rot. Bonds6

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

(2R)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxypropanamide (PubChem CID 134282870) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is (2R)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2R)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxypropanamide
PubChem CID134282870
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC Name(2R)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxypropanamide
SMILESC[C@@H](O)C(=O)NC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CC1
InChIInChI=1S/C22H24ClN5O3/c1-12(29)22(31)28-14-8-6-13(7-9-14)27-21-18-16(10-24-20(18)25-11-26-21)19(30)15-4-2-3-5-17(15)23/h2-5,10-14,29H,6-9H2,1H3,(H,28,31)(H2,24,25,26,27)/t12-,13?,14?/m1/s1
InChIKeyKGVNKHPBSADBPM-IYXRBSQSSA-N
XLogP3.06
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxypropanamide?
The IUPAC name of (2R)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxypropanamide (CID 134282870) is (2R)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxypropanamide.
What is the SMILES notation for (2R)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxypropanamide?
The canonical SMILES for (2R)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxypropanamide is C[C@@H](O)C(=O)NC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CC1.
What is the InChIKey of (2R)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxypropanamide?
The InChIKey is KGVNKHPBSADBPM-IYXRBSQSSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-12(29)22(31)28-14-8-6-13(7-9-14)27-21-18-16(10-24-20(18)25-11-26-21)19(30)15-4-2-3-5-17(15)23/h2-5,10-14,29H,6-9H2,1H3,(H,28,31)(H2,24,25,26,27)/t12-,13?,14?/m1/s1.
What are the key properties of (2R)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxypropanamide?
(2R)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxypropanamide has a molecular weight of 441.92 g/mol, XLogP of 3.06, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxypropanamide is sourced from PubChem (CID 134282870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).