(2,2-difluorocyclopropyl)-[4-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]methanone

C18H23F2N7O — CID 151638570

IUPAC(2,2-difluorocyclopropyl)-[4-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]methanone
SMILESCn1cc(Nc2nccc(NC3(C)CCN(C(=O)C4CC4(F)F)CC3)n2)cn1
InChIInChI=1S/C18H23F2N7O/c1-17(4-7-27(8-5-17)15(28)13-9-18(13,19)20)25-14-3-6-21-16(24-14)23-12-10-22-26(2)11-12/h3,6,10-11,13H,4-5,7-9H2,1-2H3,(H2,21,23,24,25)
InChIKeyQSAPXFNTOHUCCG-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.40
Rot. Bonds5

About (2,2-difluorocyclopropyl)-[4-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]methanone

(2,2-difluorocyclopropyl)-[4-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]methanone (PubChem CID 151638570) has the molecular formula C18H23F2N7O and a molecular weight of 391.43 g/mol. Its IUPAC name is (2,2-difluorocyclopropyl)-[4-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,2-difluorocyclopropyl)-[4-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]methanone
PubChem CID151638570
Molecular FormulaC18H23F2N7O
Molecular Weight391.43 g/mol
Exact Mass391.19
IUPAC Name(2,2-difluorocyclopropyl)-[4-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]methanone
SMILESCn1cc(Nc2nccc(NC3(C)CCN(C(=O)C4CC4(F)F)CC3)n2)cn1
InChIInChI=1S/C18H23F2N7O/c1-17(4-7-27(8-5-17)15(28)13-9-18(13,19)20)25-14-3-6-21-16(24-14)23-12-10-22-26(2)11-12/h3,6,10-11,13H,4-5,7-9H2,1-2H3,(H2,21,23,24,25)
InChIKeyQSAPXFNTOHUCCG-UHFFFAOYSA-N
XLogP2.40
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluorocyclopropyl)-[4-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of (2,2-difluorocyclopropyl)-[4-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]methanone (CID 151638570) is (2,2-difluorocyclopropyl)-[4-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for (2,2-difluorocyclopropyl)-[4-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (2,2-difluorocyclopropyl)-[4-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]methanone is Cn1cc(Nc2nccc(NC3(C)CCN(C(=O)C4CC4(F)F)CC3)n2)cn1.
What is the InChIKey of (2,2-difluorocyclopropyl)-[4-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]methanone?
The InChIKey is QSAPXFNTOHUCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N7O/c1-17(4-7-27(8-5-17)15(28)13-9-18(13,19)20)25-14-3-6-21-16(24-14)23-12-10-22-26(2)11-12/h3,6,10-11,13H,4-5,7-9H2,1-2H3,(H2,21,23,24,25).
What are the key properties of (2,2-difluorocyclopropyl)-[4-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]methanone?
(2,2-difluorocyclopropyl)-[4-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]methanone has a molecular weight of 391.43 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluorocyclopropyl)-[4-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 151638570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).