N-[3-[2-[2-[2-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl-methylamino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide

C50H55F3N12O4 — CID 130425771

IUPACN-[3-[2-[2-[2-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl-methylamino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)C)c2)cc1-c1cc(N2CCOCC2)nc(N(C)CCc2ccc(NC(=O)c3ccnc(C(F)(F)F)c3)cc2-c2cc(N3CCOCC3)nc(N(C)C)n2)n1
InChIInChI=1S/C50H55F3N12O4/c1-31(2)40-25-34(11-14-54-40)46(66)56-36-9-7-32(3)38(27-36)41-29-45(65-19-23-69-24-20-65)61-49(59-41)63(6)16-13-33-8-10-37(57-47(67)35-12-15-55-43(26-35)50(51,52)53)28-39(33)42-30-44(60-48(58-42)62(4)5)64-17-21-68-22-18-64/h7-12,14-15,25-31H,13,16-24H2,1-6H3,(H,56,66)(H,57,67)
InChIKeyXALNZXCHGPXZNL-UHFFFAOYSA-N
MW945.06 g/mol
LogP7.76
Rot. Bonds14

About N-[3-[2-[2-[2-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl-methylamino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide

N-[3-[2-[2-[2-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl-methylamino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide (PubChem CID 130425771) has the molecular formula C50H55F3N12O4 and a molecular weight of 945.06 g/mol. Its IUPAC name is N-[3-[2-[2-[2-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl-methylamino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[2-[2-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl-methylamino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide
PubChem CID130425771
Molecular FormulaC50H55F3N12O4
Molecular Weight945.06 g/mol
Exact Mass944.44
IUPAC NameN-[3-[2-[2-[2-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl-methylamino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)C)c2)cc1-c1cc(N2CCOCC2)nc(N(C)CCc2ccc(NC(=O)c3ccnc(C(F)(F)F)c3)cc2-c2cc(N3CCOCC3)nc(N(C)C)n2)n1
InChIInChI=1S/C50H55F3N12O4/c1-31(2)40-25-34(11-14-54-40)46(66)56-36-9-7-32(3)38(27-36)41-29-45(65-19-23-69-24-20-65)61-49(59-41)63(6)16-13-33-8-10-37(57-47(67)35-12-15-55-43(26-35)50(51,52)53)28-39(33)42-30-44(60-48(58-42)62(4)5)64-17-21-68-22-18-64/h7-12,14-15,25-31H,13,16-24H2,1-6H3,(H,56,66)(H,57,67)
InChIKeyXALNZXCHGPXZNL-UHFFFAOYSA-N
XLogP7.76
TPSA166.96 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.06
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze N-[3-[2-[2-[2-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl-methylamino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[2-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl-methylamino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide?
The IUPAC name of N-[3-[2-[2-[2-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl-methylamino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide (CID 130425771) is N-[3-[2-[2-[2-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl-methylamino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide.
What is the SMILES notation for N-[3-[2-[2-[2-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl-methylamino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide?
The canonical SMILES for N-[3-[2-[2-[2-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl-methylamino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)C)c2)cc1-c1cc(N2CCOCC2)nc(N(C)CCc2ccc(NC(=O)c3ccnc(C(F)(F)F)c3)cc2-c2cc(N3CCOCC3)nc(N(C)C)n2)n1.
What is the InChIKey of N-[3-[2-[2-[2-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl-methylamino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide?
The InChIKey is XALNZXCHGPXZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55F3N12O4/c1-31(2)40-25-34(11-14-54-40)46(66)56-36-9-7-32(3)38(27-36)41-29-45(65-19-23-69-24-20-65)61-49(59-41)63(6)16-13-33-8-10-37(57-47(67)35-12-15-55-43(26-35)50(51,52)53)28-39(33)42-30-44(60-48(58-42)62(4)5)64-17-21-68-22-18-64/h7-12,14-15,25-31H,13,16-24H2,1-6H3,(H,56,66)(H,57,67).
What are the key properties of N-[3-[2-[2-[2-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl-methylamino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide?
N-[3-[2-[2-[2-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl-methylamino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide has a molecular weight of 945.06 g/mol, XLogP of 7.76, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[2-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl-methylamino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide is sourced from PubChem (CID 130425771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).