N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-4-[[2-(1,3,3-trifluorocyclobutyl)-4-pyridinyl]amino]pyrimidine-5-carboxamide

C26H26F3N7O — CID 142557174

About N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-4-[[2-(1,3,3-trifluorocyclobutyl)-4-pyridinyl]amino]pyrimidine-5-carboxamide

N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-4-[[2-(1,3,3-trifluorocyclobutyl)-4-pyridinyl]amino]pyrimidine-5-carboxamide (PubChem CID 142557174) has the molecular formula C26H26F3N7O and a molecular weight of 509.54 g/mol. Its IUPAC name is N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-4-[[2-(1,3,3-trifluorocyclobutyl)-4-pyridinyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-4-[[2-(1,3,3-trifluorocyclobutyl)-4-pyridinyl]amino]pyrimidine-5-carboxamide
• PubChem CID: 142557174
• Molecular Formula: C26H26F3N7O
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.22
• IUPAC Name: N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-4-[[2-(1,3,3-trifluorocyclobutyl)-4-pyridinyl]amino]pyrimidine-5-carboxamide
• SMILES: C=CCNC(=O)c1cnc(Nc2ccc3c(c2)CNCC3)nc1Nc1ccnc(C2(F)CC(F)(F)C2)c1
• InChI: InChI=1S/C26H26F3N7O/c1-2-7-32-23(37)20-13-33-24(35-18-4-3-16-5-8-30-12-17(16)10-18)36-22(20)34-19-6-9-31-21(11-19)25(27)14-26(28,29)15-25/h2-4,6,9-11,13,30H,1,5,7-8,12,14-15H2,(H,32,37)(H2,31,33,34,35,36)
• InChIKey: UXOJKRLQIUPDRC-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 103.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-4-[[2-(1,3,3-trifluorocyclobutyl)-4-pyridinyl]amino]pyrimidine-5-carboxamide?

The IUPAC name of N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-4-[[2-(1,3,3-trifluorocyclobutyl)-4-pyridinyl]amino]pyrimidine-5-carboxamide (CID 142557174) is N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-4-[[2-(1,3,3-trifluorocyclobutyl)-4-pyridinyl]amino]pyrimidine-5-carboxamide.

What is the SMILES notation for N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-4-[[2-(1,3,3-trifluorocyclobutyl)-4-pyridinyl]amino]pyrimidine-5-carboxamide?

The canonical SMILES for N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-4-[[2-(1,3,3-trifluorocyclobutyl)-4-pyridinyl]amino]pyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2ccc3c(c2)CNCC3)nc1Nc1ccnc(C2(F)CC(F)(F)C2)c1.

What is the InChIKey of N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-4-[[2-(1,3,3-trifluorocyclobutyl)-4-pyridinyl]amino]pyrimidine-5-carboxamide?

The InChIKey is UXOJKRLQIUPDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O/c1-2-7-32-23(37)20-13-33-24(35-18-4-3-16-5-8-30-12-17(16)10-18)36-22(20)34-19-6-9-31-21(11-19)25(27)14-26(28,29)15-25/h2-4,6,9-11,13,30H,1,5,7-8,12,14-15H2,(H,32,37)(H2,31,33,34,35,36).

What are the key properties of N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-4-[[2-(1,3,3-trifluorocyclobutyl)-4-pyridinyl]amino]pyrimidine-5-carboxamide?

N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-4-[[2-(1,3,3-trifluorocyclobutyl)-4-pyridinyl]amino]pyrimidine-5-carboxamide has a molecular weight of 509.54 g/mol, XLogP of 4.51, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-4-[[2-(1,3,3-trifluorocyclobutyl)-4-pyridinyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 142557174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).