cyclopropanecarboxylic acid;cyclopropyl-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]methanone;N-(1-methylpyrazol-4-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine

C40H50N16O3 — CID 167660900

IUPACcyclopropanecarboxylic acid;cyclopropyl-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]methanone;N-(1-methylpyrazol-4-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCn1cc(Nc2nccc(-c3cnn(C4CCN(C(=O)C5CC5)CC4)c3)n2)cn1.Cn1cc(Nc2nccc(-c3cnn(C4CCNCC4)c3)n2)cn1.O=C(O)C1CC1
InChIInChI=1S/C20H24N8O.C16H20N8.C4H6O2/c1-26-13-16(11-22-26)24-20-21-7-4-18(25-20)15-10-23-28(12-15)17-5-8-27(9-6-17)19(29)14-2-3-14;1-23-11-13(9-19-23)21-16-18-7-4-15(22-16)12-8-20-24(10-12)14-2-5-17-6-3-14;5-4(6)3-1-2-3/h4,7,10-14,17H,2-3,5-6,8-9H2,1H3,(H,21,24,25);4,7-11,14,17H,2-3,5-6H2,1H3,(H,18,21,22);3H,1-2H2,(H,5,6)
InChIKeyRYFUHVVHSACEDG-UHFFFAOYSA-N
MW802.95 g/mol
LogP4.61
Rot. Bonds10

About cyclopropanecarboxylic acid;cyclopropyl-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]methanone;N-(1-methylpyrazol-4-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine

cyclopropanecarboxylic acid;cyclopropyl-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]methanone;N-(1-methylpyrazol-4-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 167660900) has the molecular formula C40H50N16O3 and a molecular weight of 802.95 g/mol. Its IUPAC name is cyclopropanecarboxylic acid;cyclopropyl-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]methanone;N-(1-methylpyrazol-4-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Namecyclopropanecarboxylic acid;cyclopropyl-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]methanone;N-(1-methylpyrazol-4-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID167660900
Molecular FormulaC40H50N16O3
Molecular Weight802.95 g/mol
Exact Mass802.43
IUPAC Namecyclopropanecarboxylic acid;cyclopropyl-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]methanone;N-(1-methylpyrazol-4-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCn1cc(Nc2nccc(-c3cnn(C4CCN(C(=O)C5CC5)CC4)c3)n2)cn1.Cn1cc(Nc2nccc(-c3cnn(C4CCNCC4)c3)n2)cn1.O=C(O)C1CC1
InChIInChI=1S/C20H24N8O.C16H20N8.C4H6O2/c1-26-13-16(11-22-26)24-20-21-7-4-18(25-20)15-10-23-28(12-15)17-5-8-27(9-6-17)19(29)14-2-3-14;1-23-11-13(9-19-23)21-16-18-7-4-15(22-16)12-8-20-24(10-12)14-2-5-17-6-3-14;5-4(6)3-1-2-3/h4,7,10-14,17H,2-3,5-6,8-9H2,1H3,(H,21,24,25);4,7-11,14,17H,2-3,5-6H2,1H3,(H,18,21,22);3H,1-2H2,(H,5,6)
InChIKeyRYFUHVVHSACEDG-UHFFFAOYSA-N
XLogP4.61
TPSA216.54 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.95
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze cyclopropanecarboxylic acid;cyclopropyl-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]methanone;N-(1-methylpyrazol-4-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopropanecarboxylic acid;cyclopropyl-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]methanone;N-(1-methylpyrazol-4-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of cyclopropanecarboxylic acid;cyclopropyl-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]methanone;N-(1-methylpyrazol-4-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine (CID 167660900) is cyclopropanecarboxylic acid;cyclopropyl-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]methanone;N-(1-methylpyrazol-4-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for cyclopropanecarboxylic acid;cyclopropyl-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]methanone;N-(1-methylpyrazol-4-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for cyclopropanecarboxylic acid;cyclopropyl-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]methanone;N-(1-methylpyrazol-4-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine is Cn1cc(Nc2nccc(-c3cnn(C4CCN(C(=O)C5CC5)CC4)c3)n2)cn1.Cn1cc(Nc2nccc(-c3cnn(C4CCNCC4)c3)n2)cn1.O=C(O)C1CC1.
What is the InChIKey of cyclopropanecarboxylic acid;cyclopropyl-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]methanone;N-(1-methylpyrazol-4-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is RYFUHVVHSACEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O.C16H20N8.C4H6O2/c1-26-13-16(11-22-26)24-20-21-7-4-18(25-20)15-10-23-28(12-15)17-5-8-27(9-6-17)19(29)14-2-3-14;1-23-11-13(9-19-23)21-16-18-7-4-15(22-16)12-8-20-24(10-12)14-2-5-17-6-3-14;5-4(6)3-1-2-3/h4,7,10-14,17H,2-3,5-6,8-9H2,1H3,(H,21,24,25);4,7-11,14,17H,2-3,5-6H2,1H3,(H,18,21,22);3H,1-2H2,(H,5,6).
What are the key properties of cyclopropanecarboxylic acid;cyclopropyl-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]methanone;N-(1-methylpyrazol-4-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine?
cyclopropanecarboxylic acid;cyclopropyl-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]methanone;N-(1-methylpyrazol-4-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 802.95 g/mol, XLogP of 4.61, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanecarboxylic acid;cyclopropyl-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-1-yl]methanone;N-(1-methylpyrazol-4-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 167660900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).