(1R,2S,4R)-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide

C26H35N9O — CID 154827267

IUPAC(1R,2S,4R)-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide
SMILESCc1cc(NC2CC(C)NN2)nc([C@@H]2CC[C@@H](C(=O)NCc3ccc(-n4cccn4)nc3)[C@@H](C)C2)n1
InChIInChI=1S/C26H35N9O/c1-16-11-20(25-30-17(2)12-22(32-25)31-23-13-18(3)33-34-23)6-7-21(16)26(36)28-15-19-5-8-24(27-14-19)35-10-4-9-29-35/h4-5,8-10,12,14,16,18,20-21,23,33-34H,6-7,11,13,15H2,1-3H3,(H,28,36)(H,30,31,32)/t16-,18?,20+,21+,23?/m0/s1
InChIKeyDYIJUMZMPIKFMJ-MIUWQOCTSA-N
MW489.63 g/mol
LogP2.83
Rot. Bonds7

About (1R,2S,4R)-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide

(1R,2S,4R)-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide (PubChem CID 154827267) has the molecular formula C26H35N9O and a molecular weight of 489.63 g/mol. Its IUPAC name is (1R,2S,4R)-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2S,4R)-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide
PubChem CID154827267
Molecular FormulaC26H35N9O
Molecular Weight489.63 g/mol
Exact Mass489.30
IUPAC Name(1R,2S,4R)-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide
SMILESCc1cc(NC2CC(C)NN2)nc([C@@H]2CC[C@@H](C(=O)NCc3ccc(-n4cccn4)nc3)[C@@H](C)C2)n1
InChIInChI=1S/C26H35N9O/c1-16-11-20(25-30-17(2)12-22(32-25)31-23-13-18(3)33-34-23)6-7-21(16)26(36)28-15-19-5-8-24(27-14-19)35-10-4-9-29-35/h4-5,8-10,12,14,16,18,20-21,23,33-34H,6-7,11,13,15H2,1-3H3,(H,28,36)(H,30,31,32)/t16-,18?,20+,21+,23?/m0/s1
InChIKeyDYIJUMZMPIKFMJ-MIUWQOCTSA-N
XLogP2.83
TPSA121.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.63
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1R,2S,4R)-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of (1R,2S,4R)-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide (CID 154827267) is (1R,2S,4R)-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1R,2S,4R)-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for (1R,2S,4R)-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide is Cc1cc(NC2CC(C)NN2)nc([C@@H]2CC[C@@H](C(=O)NCc3ccc(-n4cccn4)nc3)[C@@H](C)C2)n1.
What is the InChIKey of (1R,2S,4R)-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide?
The InChIKey is DYIJUMZMPIKFMJ-MIUWQOCTSA-N. The full InChI is InChI=1S/C26H35N9O/c1-16-11-20(25-30-17(2)12-22(32-25)31-23-13-18(3)33-34-23)6-7-21(16)26(36)28-15-19-5-8-24(27-14-19)35-10-4-9-29-35/h4-5,8-10,12,14,16,18,20-21,23,33-34H,6-7,11,13,15H2,1-3H3,(H,28,36)(H,30,31,32)/t16-,18?,20+,21+,23?/m0/s1.
What are the key properties of (1R,2S,4R)-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide?
(1R,2S,4R)-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide has a molecular weight of 489.63 g/mol, XLogP of 2.83, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 154827267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).