4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen

C30H41N7O2 — CID 142557730

About 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen

4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen (PubChem CID 142557730) has the molecular formula C30H41N7O2 and a molecular weight of 531.71 g/mol. Its IUPAC name is 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen
• PubChem CID: 142557730
• Molecular Formula: C30H41N7O2
• Molecular Weight: 531.71 g/mol
• Exact Mass: 531.33
• IUPAC Name: 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen
• SMILES: CC(C)NC(=O)c1cnc(Nc2ccc3c(c2)CN(C2CCOC2)CC3)nc1Nc1ccnc(C(C)(C)C)c1.[H][H]
• InChI: InChI=1S/C30H39N7O2.H2/c1-19(2)33-28(38)25-16-32-29(36-27(25)34-23-8-11-31-26(15-23)30(3,4)5)35-22-7-6-20-9-12-37(17-21(20)14-22)24-10-13-39-18-24;/h6-8,11,14-16,19,24H,9-10,12-13,17-18H2,1-5H3,(H,33,38)(H2,31,32,34,35,36);1H
• InChIKey: XGAOAEYUPDWZQY-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 104.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.71
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen?

The IUPAC name of 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen (CID 142557730) is 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen.

What is the SMILES notation for 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen?

The canonical SMILES for 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen is CC(C)NC(=O)c1cnc(Nc2ccc3c(c2)CN(C2CCOC2)CC3)nc1Nc1ccnc(C(C)(C)C)c1.[H][H].

What is the InChIKey of 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen?

The InChIKey is XGAOAEYUPDWZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O2.H2/c1-19(2)33-28(38)25-16-32-29(36-27(25)34-23-8-11-31-26(15-23)30(3,4)5)35-22-7-6-20-9-12-37(17-21(20)14-22)24-10-13-39-18-24;/h6-8,11,14-16,19,24H,9-10,12-13,17-18H2,1-5H3,(H,33,38)(H2,31,32,34,35,36);1H.

What are the key properties of 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen?

4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen has a molecular weight of 531.71 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen is sourced from PubChem (CID 142557730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).