4-N-isoquinolin-1-yl-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C101H109F6N21O4 — CID 161073797

About 4-N-isoquinolin-1-yl-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

4-N-isoquinolin-1-yl-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 161073797) has the molecular formula C101H109F6N21O4 and a molecular weight of 1795.11 g/mol. Its IUPAC name is 4-N-isoquinolin-1-yl-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-isoquinolin-1-yl-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 161073797
• Molecular Formula: C101H109F6N21O4
• Molecular Weight: 1795.11 g/mol
• Exact Mass: 1793.89
• IUPAC Name: 4-N-isoquinolin-1-yl-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
• SMILES: Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(C(F)(F)F)cc1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(C(F)(F)F)c1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc2ccccc12.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1nccc2ccccc12
• InChI: InChI=1S/C27H29N5O.C26H28N6O.2C24H26F3N5O/c1-20-19-28-27(31-26(20)30-25-10-6-8-21-7-2-3-9-24(21)25)29-22-11-13-23(14-12-22)33-18-17-32-15-4-5-16-32;1-19-18-28-26(31-24(19)30-25-23-7-3-2-6-20(23)12-13-27-25)29-21-8-10-22(11-9-21)33-17-16-32-14-4-5-15-32;1-17-16-28-23(31-22(17)29-19-6-4-18(5-7-19)24(25,26)27)30-20-8-10-21(11-9-20)33-15-14-32-12-2-3-13-32;1-17-16-28-23(31-22(17)29-20-6-4-5-18(15-20)24(25,26)27)30-19-7-9-21(10-8-19)33-14-13-32-11-2-3-12-32/h2-3,6-14,19H,4-5,15-18H2,1H3,(H2,28,29,30,31);2-3,6-13,18H,4-5,14-17H2,1H3,(H2,27,28,29,30,31);4-11,16H,2-3,12-15H2,1H3,(H2,28,29,30,31);4-10,15-16H,2-3,11-14H2,1H3,(H2,28,29,30,31)
• InChIKey: UEZPXEBCRAQZRF-UHFFFAOYSA-N
• XLogP: 22.73
• TPSA: 262.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 32
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1795.11
LogP ≤ 5	22.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 4-N-isoquinolin-1-yl-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-isoquinolin-1-yl-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 161073797) is 4-N-isoquinolin-1-yl-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-isoquinolin-1-yl-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-isoquinolin-1-yl-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(C(F)(F)F)cc1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(C(F)(F)F)c1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc2ccccc12.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1nccc2ccccc12.

What is the InChIKey of 4-N-isoquinolin-1-yl-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is UEZPXEBCRAQZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O.C26H28N6O.2C24H26F3N5O/c1-20-19-28-27(31-26(20)30-25-10-6-8-21-7-2-3-9-24(21)25)29-22-11-13-23(14-12-22)33-18-17-32-15-4-5-16-32;1-19-18-28-26(31-24(19)30-25-23-7-3-2-6-20(23)12-13-27-25)29-21-8-10-22(11-9-21)33-17-16-32-14-4-5-15-32;1-17-16-28-23(31-22(17)29-19-6-4-18(5-7-19)24(25,26)27)30-20-8-10-21(11-9-20)33-15-14-32-12-2-3-13-32;1-17-16-28-23(31-22(17)29-20-6-4-5-18(15-20)24(25,26)27)30-19-7-9-21(10-8-19)33-14-13-32-11-2-3-12-32/h2-3,6-14,19H,4-5,15-18H2,1H3,(H2,28,29,30,31);2-3,6-13,18H,4-5,14-17H2,1H3,(H2,27,28,29,30,31);4-11,16H,2-3,12-15H2,1H3,(H2,28,29,30,31);4-10,15-16H,2-3,11-14H2,1H3,(H2,28,29,30,31).

What are the key properties of 4-N-isoquinolin-1-yl-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?

4-N-isoquinolin-1-yl-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 1795.11 g/mol, XLogP of 22.73, 32 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-isoquinolin-1-yl-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 161073797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).