N-(4,4-difluorocyclohexyl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C22H25F2N7 — CID 168773223

IUPACN-(4,4-difluorocyclohexyl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1nc2ccc(-c3c[nH]c4nc(NC5CCC(F)(F)CC5)ncc34)nc2n1C(C)C
InChIInChI=1S/C22H25F2N7/c1-12(2)31-13(3)27-18-5-4-17(29-20(18)31)15-10-25-19-16(15)11-26-21(30-19)28-14-6-8-22(23,24)9-7-14/h4-5,10-12,14H,6-9H2,1-3H3,(H2,25,26,28,30)
InChIKeyBXKDIDSTVJJLEK-UHFFFAOYSA-N
MW425.49 g/mol
LogP5.25
Rot. Bonds4

About N-(4,4-difluorocyclohexyl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

N-(4,4-difluorocyclohexyl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 168773223) has the molecular formula C22H25F2N7 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID168773223
Molecular FormulaC22H25F2N7
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC NameN-(4,4-difluorocyclohexyl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1nc2ccc(-c3c[nH]c4nc(NC5CCC(F)(F)CC5)ncc34)nc2n1C(C)C
InChIInChI=1S/C22H25F2N7/c1-12(2)31-13(3)27-18-5-4-17(29-20(18)31)15-10-25-19-16(15)11-26-21(30-19)28-14-6-8-22(23,24)9-7-14/h4-5,10-12,14H,6-9H2,1-3H3,(H2,25,26,28,30)
InChIKeyBXKDIDSTVJJLEK-UHFFFAOYSA-N
XLogP5.25
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(4,4-difluorocyclohexyl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-(4,4-difluorocyclohexyl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 168773223) is N-(4,4-difluorocyclohexyl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is Cc1nc2ccc(-c3c[nH]c4nc(NC5CCC(F)(F)CC5)ncc34)nc2n1C(C)C.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is BXKDIDSTVJJLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7/c1-12(2)31-13(3)27-18-5-4-17(29-20(18)31)15-10-25-19-16(15)11-26-21(30-19)28-14-6-8-22(23,24)9-7-14/h4-5,10-12,14H,6-9H2,1-3H3,(H2,25,26,28,30).
What are the key properties of N-(4,4-difluorocyclohexyl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
N-(4,4-difluorocyclohexyl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 425.49 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 168773223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).