[2-chloro-6-(cyclohexylmethyl)-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C20H22ClN5O — CID 58485852

IUPAC[2-chloro-6-(cyclohexylmethyl)-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCNc1ncnc2[nH]cc(C(=O)c3ccc(CC4CCCCC4)nc3Cl)c12
InChIInChI=1S/C20H22ClN5O/c1-22-19-16-15(10-23-20(16)25-11-24-19)17(27)14-8-7-13(26-18(14)21)9-12-5-3-2-4-6-12/h7-8,10-12H,2-6,9H2,1H3,(H2,22,23,24,25)
InChIKeyLTSXZNUHAOJTHJ-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.40
Rot. Bonds5

About [2-chloro-6-(cyclohexylmethyl)-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[2-chloro-6-(cyclohexylmethyl)-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 58485852) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is [2-chloro-6-(cyclohexylmethyl)-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[2-chloro-6-(cyclohexylmethyl)-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID58485852
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name[2-chloro-6-(cyclohexylmethyl)-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCNc1ncnc2[nH]cc(C(=O)c3ccc(CC4CCCCC4)nc3Cl)c12
InChIInChI=1S/C20H22ClN5O/c1-22-19-16-15(10-23-20(16)25-11-24-19)17(27)14-8-7-13(26-18(14)21)9-12-5-3-2-4-6-12/h7-8,10-12H,2-6,9H2,1H3,(H2,22,23,24,25)
InChIKeyLTSXZNUHAOJTHJ-UHFFFAOYSA-N
XLogP4.40
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [2-chloro-6-(cyclohexylmethyl)-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of [2-chloro-6-(cyclohexylmethyl)-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 58485852) is [2-chloro-6-(cyclohexylmethyl)-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for [2-chloro-6-(cyclohexylmethyl)-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for [2-chloro-6-(cyclohexylmethyl)-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CNc1ncnc2[nH]cc(C(=O)c3ccc(CC4CCCCC4)nc3Cl)c12.
What is the InChIKey of [2-chloro-6-(cyclohexylmethyl)-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is LTSXZNUHAOJTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O/c1-22-19-16-15(10-23-20(16)25-11-24-19)17(27)14-8-7-13(26-18(14)21)9-12-5-3-2-4-6-12/h7-8,10-12H,2-6,9H2,1H3,(H2,22,23,24,25).
What are the key properties of [2-chloro-6-(cyclohexylmethyl)-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
[2-chloro-6-(cyclohexylmethyl)-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 383.88 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-(cyclohexylmethyl)-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 58485852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).