4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methyl-2-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidine-2,4-diamine

C20H27N9O2S — CID 163665524

IUPAC4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methyl-2-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidine-2,4-diamine
SMILESCN(c1nccc(Nc2cc(C3CC3)[nH]n2)n1)C1CCN(S(=O)(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C20H27N9O2S/c1-27-13-16(12-22-27)32(30,31)29-9-6-15(7-10-29)28(2)20-21-8-5-18(24-20)23-19-11-17(25-26-19)14-3-4-14/h5,8,11-15H,3-4,6-7,9-10H2,1-2H3,(H2,21,23,24,25,26)
InChIKeyIYCNEDCFJHPNAB-UHFFFAOYSA-N
MW457.56 g/mol
LogP1.84
Rot. Bonds7

About 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methyl-2-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidine-2,4-diamine

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methyl-2-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidine-2,4-diamine (PubChem CID 163665524) has the molecular formula C20H27N9O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methyl-2-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methyl-2-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidine-2,4-diamine
PubChem CID163665524
Molecular FormulaC20H27N9O2S
Molecular Weight457.56 g/mol
Exact Mass457.20
IUPAC Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methyl-2-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidine-2,4-diamine
SMILESCN(c1nccc(Nc2cc(C3CC3)[nH]n2)n1)C1CCN(S(=O)(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C20H27N9O2S/c1-27-13-16(12-22-27)32(30,31)29-9-6-15(7-10-29)28(2)20-21-8-5-18(24-20)23-19-11-17(25-26-19)14-3-4-14/h5,8,11-15H,3-4,6-7,9-10H2,1-2H3,(H2,21,23,24,25,26)
InChIKeyIYCNEDCFJHPNAB-UHFFFAOYSA-N
XLogP1.84
TPSA124.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methyl-2-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methyl-2-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methyl-2-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidine-2,4-diamine (CID 163665524) is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methyl-2-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methyl-2-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methyl-2-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidine-2,4-diamine is CN(c1nccc(Nc2cc(C3CC3)[nH]n2)n1)C1CCN(S(=O)(=O)c2cnn(C)c2)CC1.
What is the InChIKey of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methyl-2-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidine-2,4-diamine?
The InChIKey is IYCNEDCFJHPNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N9O2S/c1-27-13-16(12-22-27)32(30,31)29-9-6-15(7-10-29)28(2)20-21-8-5-18(24-20)23-19-11-17(25-26-19)14-3-4-14/h5,8,11-15H,3-4,6-7,9-10H2,1-2H3,(H2,21,23,24,25,26).
What are the key properties of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methyl-2-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidine-2,4-diamine?
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methyl-2-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidine-2,4-diamine has a molecular weight of 457.56 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methyl-2-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 163665524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).