N-[4-[[5-(2-chloro-6-phenoxypyridine-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide

C26H25ClN6O3 — CID 134282911

IUPACN-[4-[[5-(2-chloro-6-phenoxypyridine-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)nc4Cl)c23)CC1
InChIInChI=1S/C26H25ClN6O3/c1-15(34)31-16-7-9-17(10-8-16)32-26-22-20(13-28-25(22)29-14-30-26)23(35)19-11-12-21(33-24(19)27)36-18-5-3-2-4-6-18/h2-6,11-14,16-17H,7-10H2,1H3,(H,31,34)(H2,28,29,30,32)
InChIKeyPAEGLKBZZDXPHK-UHFFFAOYSA-N
MW504.98 g/mol
LogP4.89
Rot. Bonds7

About N-[4-[[5-(2-chloro-6-phenoxypyridine-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide

N-[4-[[5-(2-chloro-6-phenoxypyridine-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide (PubChem CID 134282911) has the molecular formula C26H25ClN6O3 and a molecular weight of 504.98 g/mol. Its IUPAC name is N-[4-[[5-(2-chloro-6-phenoxypyridine-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[[5-(2-chloro-6-phenoxypyridine-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide
PubChem CID134282911
Molecular FormulaC26H25ClN6O3
Molecular Weight504.98 g/mol
Exact Mass504.17
IUPAC NameN-[4-[[5-(2-chloro-6-phenoxypyridine-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)nc4Cl)c23)CC1
InChIInChI=1S/C26H25ClN6O3/c1-15(34)31-16-7-9-17(10-8-16)32-26-22-20(13-28-25(22)29-14-30-26)23(35)19-11-12-21(33-24(19)27)36-18-5-3-2-4-6-18/h2-6,11-14,16-17H,7-10H2,1H3,(H,31,34)(H2,28,29,30,32)
InChIKeyPAEGLKBZZDXPHK-UHFFFAOYSA-N
XLogP4.89
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.98
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(2-chloro-6-phenoxypyridine-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide?
The IUPAC name of N-[4-[[5-(2-chloro-6-phenoxypyridine-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide (CID 134282911) is N-[4-[[5-(2-chloro-6-phenoxypyridine-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[[5-(2-chloro-6-phenoxypyridine-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[[5-(2-chloro-6-phenoxypyridine-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide is CC(=O)NC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)nc4Cl)c23)CC1.
What is the InChIKey of N-[4-[[5-(2-chloro-6-phenoxypyridine-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide?
The InChIKey is PAEGLKBZZDXPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O3/c1-15(34)31-16-7-9-17(10-8-16)32-26-22-20(13-28-25(22)29-14-30-26)23(35)19-11-12-21(33-24(19)27)36-18-5-3-2-4-6-18/h2-6,11-14,16-17H,7-10H2,1H3,(H,31,34)(H2,28,29,30,32).
What are the key properties of N-[4-[[5-(2-chloro-6-phenoxypyridine-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide?
N-[4-[[5-(2-chloro-6-phenoxypyridine-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide has a molecular weight of 504.98 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(2-chloro-6-phenoxypyridine-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 134282911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).