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

C26H29FN10O — CID 138961830

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

N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methyl-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide (PubChem CID 138961830) has the molecular formula C26H29FN10O and a molecular weight of 516.59 g/mol. Its IUPAC name is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methyl-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methyl-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide
• PubChem CID: 138961830
• Molecular Formula: C26H29FN10O
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.25
• IUPAC Name: N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methyl-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide
• SMILES: Cc1cc(NC2CC(C)NN2)nc(-c2cnc(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)c(C)c2)n1
• InChI: InChI=1S/C26H29FN10O/c1-14-7-19(25-31-15(2)8-21(34-25)33-22-9-16(3)35-36-22)11-29-24(14)26(38)32-17(4)18-5-6-23(28-10-18)37-13-20(27)12-30-37/h5-8,10-13,16-17,22,35-36H,9H2,1-4H3,(H,32,38)(H,31,33,34)/t16?,17-,22?/m0/s1
• InChIKey: BEMVEXSLVKUFTJ-JQHMZKTJSA-N
• XLogP: 2.99
• TPSA: 134.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methyl-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide?

The IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methyl-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide (CID 138961830) is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methyl-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methyl-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide?

The canonical SMILES for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methyl-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide is Cc1cc(NC2CC(C)NN2)nc(-c2cnc(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)c(C)c2)n1.

What is the InChIKey of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methyl-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide?

The InChIKey is BEMVEXSLVKUFTJ-JQHMZKTJSA-N. The full InChI is InChI=1S/C26H29FN10O/c1-14-7-19(25-31-15(2)8-21(34-25)33-22-9-16(3)35-36-22)11-29-24(14)26(38)32-17(4)18-5-6-23(28-10-18)37-13-20(27)12-30-37/h5-8,10-13,16-17,22,35-36H,9H2,1-4H3,(H,32,38)(H,31,33,34)/t16?,17-,22?/m0/s1.

What are the key properties of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methyl-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide?

N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methyl-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide has a molecular weight of 516.59 g/mol, XLogP of 2.99, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methyl-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 138961830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).