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

C27H36FN9O — CID 154827275

IUPAC(1R,2S,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide
SMILESCc1cc(NC2CC(C)NN2)nc([C@@H]2CC[C@@H](C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)[C@@H](C)C2)n1
InChIInChI=1S/C27H36FN9O/c1-15-9-19(26-31-16(2)10-23(34-26)33-24-11-17(3)35-36-24)5-7-22(15)27(38)32-18(4)20-6-8-25(29-12-20)37-14-21(28)13-30-37/h6,8,10,12-15,17-19,22,24,35-36H,5,7,9,11H2,1-4H3,(H,32,38)(H,31,33,34)/t15-,17?,18-,19+,22+,24?/m0/s1
InChIKeyIEEPLJMTDVHHEK-NKWNFAHISA-N
MW521.65 g/mol
LogP3.53
Rot. Bonds7

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

(1R,2S,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide (PubChem CID 154827275) has the molecular formula C27H36FN9O and a molecular weight of 521.65 g/mol. Its IUPAC name is (1R,2S,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2S,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide
PubChem CID154827275
Molecular FormulaC27H36FN9O
Molecular Weight521.65 g/mol
Exact Mass521.30
IUPAC Name(1R,2S,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide
SMILESCc1cc(NC2CC(C)NN2)nc([C@@H]2CC[C@@H](C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)[C@@H](C)C2)n1
InChIInChI=1S/C27H36FN9O/c1-15-9-19(26-31-16(2)10-23(34-26)33-24-11-17(3)35-36-24)5-7-22(15)27(38)32-18(4)20-6-8-25(29-12-20)37-14-21(28)13-30-37/h6,8,10,12-15,17-19,22,24,35-36H,5,7,9,11H2,1-4H3,(H,32,38)(H,31,33,34)/t15-,17?,18-,19+,22+,24?/m0/s1
InChIKeyIEEPLJMTDVHHEK-NKWNFAHISA-N
XLogP3.53
TPSA121.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of (1R,2S,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide (CID 154827275) is (1R,2S,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1R,2S,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for (1R,2S,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide is Cc1cc(NC2CC(C)NN2)nc([C@@H]2CC[C@@H](C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)[C@@H](C)C2)n1.
What is the InChIKey of (1R,2S,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide?
The InChIKey is IEEPLJMTDVHHEK-NKWNFAHISA-N. The full InChI is InChI=1S/C27H36FN9O/c1-15-9-19(26-31-16(2)10-23(34-26)33-24-11-17(3)35-36-24)5-7-22(15)27(38)32-18(4)20-6-8-25(29-12-20)37-14-21(28)13-30-37/h6,8,10,12-15,17-19,22,24,35-36H,5,7,9,11H2,1-4H3,(H,32,38)(H,31,33,34)/t15-,17?,18-,19+,22+,24?/m0/s1.
What are the key properties of (1R,2S,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide?
(1R,2S,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide has a molecular weight of 521.65 g/mol, XLogP of 3.53, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 154827275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).