N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-morpholin-4-ylpyrimidin-2-amine

C27H27Cl2F6N7O — CID 59614322

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-morpholin-4-ylpyrimidin-2-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-morpholin-4-ylpyrimidin-2-amine (PubChem CID 59614322) has the molecular formula C27H27Cl2F6N7O and a molecular weight of 650.45 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-morpholin-4-ylpyrimidin-2-amine
• PubChem CID: 59614322
• Molecular Formula: C27H27Cl2F6N7O
• Molecular Weight: 650.45 g/mol
• Exact Mass: 649.16
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-morpholin-4-ylpyrimidin-2-amine
• SMILES: CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)CN1c1nc(Cl)ncc1Cl
• InChI: InChI=1S/C27H27Cl2F6N7O/c1-2-19-10-20(15-41(19)23-22(28)13-36-24(29)39-23)42(25-37-11-21(12-38-25)40-3-5-43-6-4-40)14-16-7-17(26(30,31)32)9-18(8-16)27(33,34)35/h7-9,11-13,19-20H,2-6,10,14-15H2,1H3/t19-,20+/m1/s1
• InChIKey: PYAMIWPVWSDRSN-UXHICEINSA-N
• XLogP: 6.51
• TPSA: 70.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.45
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-morpholin-4-ylpyrimidin-2-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-morpholin-4-ylpyrimidin-2-amine (CID 59614322) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-morpholin-4-ylpyrimidin-2-amine.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-morpholin-4-ylpyrimidin-2-amine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-morpholin-4-ylpyrimidin-2-amine is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)CN1c1nc(Cl)ncc1Cl.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-morpholin-4-ylpyrimidin-2-amine?

The InChIKey is PYAMIWPVWSDRSN-UXHICEINSA-N. The full InChI is InChI=1S/C27H27Cl2F6N7O/c1-2-19-10-20(15-41(19)23-22(28)13-36-24(29)39-23)42(25-37-11-21(12-38-25)40-3-5-43-6-4-40)14-16-7-17(26(30,31)32)9-18(8-16)27(33,34)35/h7-9,11-13,19-20H,2-6,10,14-15H2,1H3/t19-,20+/m1/s1.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-morpholin-4-ylpyrimidin-2-amine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 650.45 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]-5-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 59614322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).