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

C20H20ClF2N5O — CID 58485745

IUPAC[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCNc1ncnc2[nH]cc(C(=O)c3ccc(CC4CCC(F)(F)CC4)nc3Cl)c12
InChIInChI=1S/C20H20ClF2N5O/c1-24-18-15-14(9-25-19(15)27-10-26-18)16(29)13-3-2-12(28-17(13)21)8-11-4-6-20(22,23)7-5-11/h2-3,9-11H,4-8H2,1H3,(H2,24,25,26,27)
InChIKeyQBEYUAULXBEORU-UHFFFAOYSA-N
MW419.86 g/mol
LogP4.65
Rot. Bonds5

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

[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 58485745) has the molecular formula C20H20ClF2N5O and a molecular weight of 419.86 g/mol. Its IUPAC name is [2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID58485745
Molecular FormulaC20H20ClF2N5O
Molecular Weight419.86 g/mol
Exact Mass419.13
IUPAC Name[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCNc1ncnc2[nH]cc(C(=O)c3ccc(CC4CCC(F)(F)CC4)nc3Cl)c12
InChIInChI=1S/C20H20ClF2N5O/c1-24-18-15-14(9-25-19(15)27-10-26-18)16(29)13-3-2-12(28-17(13)21)8-11-4-6-20(22,23)7-5-11/h2-3,9-11H,4-8H2,1H3,(H2,24,25,26,27)
InChIKeyQBEYUAULXBEORU-UHFFFAOYSA-N
XLogP4.65
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 54.65
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-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of [2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 58485745) is [2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for [2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for [2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CNc1ncnc2[nH]cc(C(=O)c3ccc(CC4CCC(F)(F)CC4)nc3Cl)c12.
What is the InChIKey of [2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is QBEYUAULXBEORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N5O/c1-24-18-15-14(9-25-19(15)27-10-26-18)16(29)13-3-2-12(28-17(13)21)8-11-4-6-20(22,23)7-5-11/h2-3,9-11H,4-8H2,1H3,(H2,24,25,26,27).
What are the key properties of [2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 419.86 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 58485745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).