N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-cyclopropyl-7-(methylamino)-5-[(2-oxo-1-piperidin-4-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;prop-2-enenitrile

C48H58N18O4 — CID 158005482

About N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-cyclopropyl-7-(methylamino)-5-[(2-oxo-1-piperidin-4-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;prop-2-enenitrile

N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-cyclopropyl-7-(methylamino)-5-[(2-oxo-1-piperidin-4-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;prop-2-enenitrile (PubChem CID 158005482) has the molecular formula C48H58N18O4 and a molecular weight of 951.11 g/mol. Its IUPAC name is N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-cyclopropyl-7-(methylamino)-5-[(2-oxo-1-piperidin-4-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;prop-2-enenitrile.

Molecular Properties

• Compound Name: N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-cyclopropyl-7-(methylamino)-5-[(2-oxo-1-piperidin-4-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;prop-2-enenitrile
• PubChem CID: 158005482
• Molecular Formula: C48H58N18O4
• Molecular Weight: 951.11 g/mol
• Exact Mass: 950.49
• IUPAC Name: N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-cyclopropyl-7-(methylamino)-5-[(2-oxo-1-piperidin-4-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;prop-2-enenitrile
• SMILES: C=CC#N.CNc1cc(Nc2cccn(C3CCNCC3)c2=O)nc2c(C(=O)NC3CC3)cnn12.[C-]#[N+]CCN1CCC(n2cccc(Nc3cc(NC)n4ncc(C(=O)NC5CC5)c4n3)c2=O)CC1
• InChI: InChI=1S/C24H29N9O2.C21H26N8O2.C3H3N/c1-25-9-13-31-11-7-17(8-12-31)32-10-3-4-19(24(32)35)29-20-14-21(26-2)33-22(30-20)18(15-27-33)23(34)28-16-5-6-16;1-22-18-11-17(27-19-15(12-24-29(18)19)20(30)25-13-4-5-13)26-16-3-2-10-28(21(16)31)14-6-8-23-9-7-14;1-2-3-4/h3-4,10,14-17,26H,5-9,11-13H2,2H3,(H,28,34)(H,29,30);2-3,10-14,22-23H,4-9H2,1H3,(H,25,30)(H,26,27);2H,1H2
• InChIKey: FEFXMHNIQUOULB-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 254.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.11
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-cyclopropyl-7-(methylamino)-5-[(2-oxo-1-piperidin-4-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;prop-2-enenitrile?

The IUPAC name of N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-cyclopropyl-7-(methylamino)-5-[(2-oxo-1-piperidin-4-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;prop-2-enenitrile (CID 158005482) is N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-cyclopropyl-7-(methylamino)-5-[(2-oxo-1-piperidin-4-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;prop-2-enenitrile.

What is the SMILES notation for N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-cyclopropyl-7-(methylamino)-5-[(2-oxo-1-piperidin-4-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;prop-2-enenitrile?

The canonical SMILES for N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-cyclopropyl-7-(methylamino)-5-[(2-oxo-1-piperidin-4-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;prop-2-enenitrile is C=CC#N.CNc1cc(Nc2cccn(C3CCNCC3)c2=O)nc2c(C(=O)NC3CC3)cnn12.[C-]#[N+]CCN1CCC(n2cccc(Nc3cc(NC)n4ncc(C(=O)NC5CC5)c4n3)c2=O)CC1.

What is the InChIKey of N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-cyclopropyl-7-(methylamino)-5-[(2-oxo-1-piperidin-4-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;prop-2-enenitrile?

The InChIKey is FEFXMHNIQUOULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N9O2.C21H26N8O2.C3H3N/c1-25-9-13-31-11-7-17(8-12-31)32-10-3-4-19(24(32)35)29-20-14-21(26-2)33-22(30-20)18(15-27-33)23(34)28-16-5-6-16;1-22-18-11-17(27-19-15(12-24-29(18)19)20(30)25-13-4-5-13)26-16-3-2-10-28(21(16)31)14-6-8-23-9-7-14;1-2-3-4/h3-4,10,14-17,26H,5-9,11-13H2,2H3,(H,28,34)(H,29,30);2-3,10-14,22-23H,4-9H2,1H3,(H,25,30)(H,26,27);2H,1H2.

What are the key properties of N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-cyclopropyl-7-(methylamino)-5-[(2-oxo-1-piperidin-4-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;prop-2-enenitrile?

N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-cyclopropyl-7-(methylamino)-5-[(2-oxo-1-piperidin-4-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;prop-2-enenitrile has a molecular weight of 951.11 g/mol, XLogP of 4.31, 14 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-5-[[1-[1-(2-isocyanoethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-cyclopropyl-7-(methylamino)-5-[(2-oxo-1-piperidin-4-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;prop-2-enenitrile is sourced from PubChem (CID 158005482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).