4-[(2-tert-butyl-4-pyridinyl)amino]-N-propan-2-yl-2-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidine-5-carboxamide

C29H36F3N7O — CID 142557732

About 4-[(2-tert-butyl-4-pyridinyl)amino]-N-propan-2-yl-2-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidine-5-carboxamide

4-[(2-tert-butyl-4-pyridinyl)amino]-N-propan-2-yl-2-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidine-5-carboxamide (PubChem CID 142557732) has the molecular formula C29H36F3N7O and a molecular weight of 555.65 g/mol. Its IUPAC name is 4-[(2-tert-butyl-4-pyridinyl)amino]-N-propan-2-yl-2-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(2-tert-butyl-4-pyridinyl)amino]-N-propan-2-yl-2-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidine-5-carboxamide
• PubChem CID: 142557732
• Molecular Formula: C29H36F3N7O
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.29
• IUPAC Name: 4-[(2-tert-butyl-4-pyridinyl)amino]-N-propan-2-yl-2-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidine-5-carboxamide
• SMILES: CC(C)NC(=O)c1cnc(Nc2ccc3c(c2)CCN(CCC(F)(F)F)C3)nc1Nc1ccnc(C(C)(C)C)c1
• InChI: InChI=1S/C29H36F3N7O/c1-18(2)35-26(40)23-16-34-27(38-25(23)36-22-8-11-33-24(15-22)28(3,4)5)37-21-7-6-20-17-39(12-9-19(20)14-21)13-10-29(30,31)32/h6-8,11,14-16,18H,9-10,12-13,17H2,1-5H3,(H,35,40)(H2,33,34,36,37,38)
• InChIKey: YDCHAQZAHHDLLL-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 95.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butyl-4-pyridinyl)amino]-N-propan-2-yl-2-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidine-5-carboxamide?

The IUPAC name of 4-[(2-tert-butyl-4-pyridinyl)amino]-N-propan-2-yl-2-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidine-5-carboxamide (CID 142557732) is 4-[(2-tert-butyl-4-pyridinyl)amino]-N-propan-2-yl-2-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[(2-tert-butyl-4-pyridinyl)amino]-N-propan-2-yl-2-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-[(2-tert-butyl-4-pyridinyl)amino]-N-propan-2-yl-2-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidine-5-carboxamide is CC(C)NC(=O)c1cnc(Nc2ccc3c(c2)CCN(CCC(F)(F)F)C3)nc1Nc1ccnc(C(C)(C)C)c1.

What is the InChIKey of 4-[(2-tert-butyl-4-pyridinyl)amino]-N-propan-2-yl-2-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidine-5-carboxamide?

The InChIKey is YDCHAQZAHHDLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N7O/c1-18(2)35-26(40)23-16-34-27(38-25(23)36-22-8-11-33-24(15-22)28(3,4)5)37-21-7-6-20-17-39(12-9-19(20)14-21)13-10-29(30,31)32/h6-8,11,14-16,18H,9-10,12-13,17H2,1-5H3,(H,35,40)(H2,33,34,36,37,38).

What are the key properties of 4-[(2-tert-butyl-4-pyridinyl)amino]-N-propan-2-yl-2-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidine-5-carboxamide?

4-[(2-tert-butyl-4-pyridinyl)amino]-N-propan-2-yl-2-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 555.65 g/mol, XLogP of 6.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-tert-butyl-4-pyridinyl)amino]-N-propan-2-yl-2-[[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 142557732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).