N-cyclopropyl-5-[[6-[4-[[[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]oxan-2-yl]-2-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C42H48N14O4 — CID 137457417

About N-cyclopropyl-5-[[6-[4-[[[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]oxan-2-yl]-2-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-cyclopropyl-5-[[6-[4-[[[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]oxan-2-yl]-2-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137457417) has the molecular formula C42H48N14O4 and a molecular weight of 812.94 g/mol. Its IUPAC name is N-cyclopropyl-5-[[6-[4-[[[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]oxan-2-yl]-2-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-5-[[6-[4-[[[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]oxan-2-yl]-2-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 137457417
• Molecular Formula: C42H48N14O4
• Molecular Weight: 812.94 g/mol
• Exact Mass: 812.40
• IUPAC Name: N-cyclopropyl-5-[[6-[4-[[[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]oxan-2-yl]-2-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CNc1cc(Nc2cccc(C3CC(CNc4cc(Nc5cccc(C6CCCCO6)n5)nc5c(C(=O)NC6CC6)cnn45)CCO3)n2)nc2c(C(=O)NC3CC3)cnn12
• InChI: InChI=1S/C42H48N14O4/c1-43-37-19-35(53-39-27(22-45-55(37)39)41(57)47-25-11-12-25)51-34-10-5-7-30(50-34)32-18-24(15-17-60-32)21-44-38-20-36(52-33-9-4-6-29(49-33)31-8-2-3-16-59-31)54-40-28(23-46-56(38)40)42(58)48-26-13-14-26/h4-7,9-10,19-20,22-26,31-32,43-44H,2-3,8,11-18,21H2,1H3,(H,47,57)(H,48,58)(H,49,52,54)(H,50,51,53)
• InChIKey: QVXIAZBWZDFTSI-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 210.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	812.94
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[[6-[4-[[[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]oxan-2-yl]-2-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-cyclopropyl-5-[[6-[4-[[[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]oxan-2-yl]-2-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137457417) is N-cyclopropyl-5-[[6-[4-[[[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]oxan-2-yl]-2-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-cyclopropyl-5-[[6-[4-[[[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]oxan-2-yl]-2-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-cyclopropyl-5-[[6-[4-[[[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]oxan-2-yl]-2-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(Nc2cccc(C3CC(CNc4cc(Nc5cccc(C6CCCCO6)n5)nc5c(C(=O)NC6CC6)cnn45)CCO3)n2)nc2c(C(=O)NC3CC3)cnn12.

What is the InChIKey of N-cyclopropyl-5-[[6-[4-[[[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]oxan-2-yl]-2-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is QVXIAZBWZDFTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N14O4/c1-43-37-19-35(53-39-27(22-45-55(37)39)41(57)47-25-11-12-25)51-34-10-5-7-30(50-34)32-18-24(15-17-60-32)21-44-38-20-36(52-33-9-4-6-29(49-33)31-8-2-3-16-59-31)54-40-28(23-46-56(38)40)42(58)48-26-13-14-26/h4-7,9-10,19-20,22-26,31-32,43-44H,2-3,8,11-18,21H2,1H3,(H,47,57)(H,48,58)(H,49,52,54)(H,50,51,53).

What are the key properties of N-cyclopropyl-5-[[6-[4-[[[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]oxan-2-yl]-2-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-cyclopropyl-5-[[6-[4-[[[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]oxan-2-yl]-2-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 812.94 g/mol, XLogP of 5.70, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-5-[[6-[4-[[[3-(cyclopropylcarbamoyl)-5-[[6-(oxan-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]oxan-2-yl]-2-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137457417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).