[6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-3-pyridinyl]-[4-(methoxymethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C20H21F3N6O2 — CID 67447043

IUPAC[6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-3-pyridinyl]-[4-(methoxymethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCOCNc1ncnc2[nH]cc(C(=O)c3cnc(NC4CCC(F)(F)CC4)c(F)c3)c12
InChIInChI=1S/C20H21F3N6O2/c1-31-10-28-19-15-13(8-25-18(15)26-9-27-19)16(30)11-6-14(21)17(24-7-11)29-12-2-4-20(22,23)5-3-12/h6-9,12H,2-5,10H2,1H3,(H,24,29)(H2,25,26,27,28)
InChIKeyDCMSOMFECLYZGI-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.73
Rot. Bonds7

About [6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-3-pyridinyl]-[4-(methoxymethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-3-pyridinyl]-[4-(methoxymethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 67447043) has the molecular formula C20H21F3N6O2 and a molecular weight of 434.42 g/mol. Its IUPAC name is [6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-3-pyridinyl]-[4-(methoxymethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-3-pyridinyl]-[4-(methoxymethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID67447043
Molecular FormulaC20H21F3N6O2
Molecular Weight434.42 g/mol
Exact Mass434.17
IUPAC Name[6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-3-pyridinyl]-[4-(methoxymethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCOCNc1ncnc2[nH]cc(C(=O)c3cnc(NC4CCC(F)(F)CC4)c(F)c3)c12
InChIInChI=1S/C20H21F3N6O2/c1-31-10-28-19-15-13(8-25-18(15)26-9-27-19)16(30)11-6-14(21)17(24-7-11)29-12-2-4-20(22,23)5-3-12/h6-9,12H,2-5,10H2,1H3,(H,24,29)(H2,25,26,27,28)
InChIKeyDCMSOMFECLYZGI-UHFFFAOYSA-N
XLogP3.73
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-3-pyridinyl]-[4-(methoxymethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of [6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-3-pyridinyl]-[4-(methoxymethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 67447043) is [6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-3-pyridinyl]-[4-(methoxymethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for [6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-3-pyridinyl]-[4-(methoxymethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for [6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-3-pyridinyl]-[4-(methoxymethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is COCNc1ncnc2[nH]cc(C(=O)c3cnc(NC4CCC(F)(F)CC4)c(F)c3)c12.
What is the InChIKey of [6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-3-pyridinyl]-[4-(methoxymethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is DCMSOMFECLYZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O2/c1-31-10-28-19-15-13(8-25-18(15)26-9-27-19)16(30)11-6-14(21)17(24-7-11)29-12-2-4-20(22,23)5-3-12/h6-9,12H,2-5,10H2,1H3,(H,24,29)(H2,25,26,27,28).
What are the key properties of [6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-3-pyridinyl]-[4-(methoxymethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
[6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-3-pyridinyl]-[4-(methoxymethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 434.42 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-3-pyridinyl]-[4-(methoxymethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 67447043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).