N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,6-dimethylmorpholin-4-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C23H25F6N5O2 — CID 42786430

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-(2,6-dimethylmorpholin-4-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCc1nc2c(c(N3CC(C)OC(C)C3)n1)CN(C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2
InChIInChI=1S/C23H25F6N5O2/c1-12-9-34(10-13(2)36-12)20-18-11-33(5-4-19(18)30-14(3)31-20)21(35)32-17-7-15(22(24,25)26)6-16(8-17)23(27,28)29/h6-8,12-13H,4-5,9-11H2,1-3H3,(H,32,35)
InChIKeyTUPHMDNNCDCJDI-UHFFFAOYSA-N
MW517.47 g/mol
LogP5.03
Rot. Bonds2

About N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,6-dimethylmorpholin-4-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,6-dimethylmorpholin-4-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 42786430) has the molecular formula C23H25F6N5O2 and a molecular weight of 517.47 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,6-dimethylmorpholin-4-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(2,6-dimethylmorpholin-4-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID42786430
Molecular FormulaC23H25F6N5O2
Molecular Weight517.47 g/mol
Exact Mass517.19
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(2,6-dimethylmorpholin-4-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCc1nc2c(c(N3CC(C)OC(C)C3)n1)CN(C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2
InChIInChI=1S/C23H25F6N5O2/c1-12-9-34(10-13(2)36-12)20-18-11-33(5-4-19(18)30-14(3)31-20)21(35)32-17-7-15(22(24,25)26)6-16(8-17)23(27,28)29/h6-8,12-13H,4-5,9-11H2,1-3H3,(H,32,35)
InChIKeyTUPHMDNNCDCJDI-UHFFFAOYSA-N
XLogP5.03
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.47
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Gdc-0349
CID 59239165
tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 44814560
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 44815590
1-Ethyl-3-(4-(4-morpholino-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl) phenyl)urea
CID 46913071
methyl 2-(4-(3-ethylureido)phenyl)-4-morpholino-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate
CID 46913265
tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 46913471
tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 59239059
(S)-1-ethyl-3-(4-(4-(3-methylmorpholino)-6-(methylsulfonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)phenyl)urea
CID 59239174
(S)-1-(4-(6-acetyl-4-(3-methylmorpholino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)phenyl)-3-ethylurea
CID 59239336
6-aza-THQ
CID 59239374
1-[4-[7-cyclopentyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 67276455
1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(oxetan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 73265277

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,6-dimethylmorpholin-4-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,6-dimethylmorpholin-4-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 42786430) is N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,6-dimethylmorpholin-4-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,6-dimethylmorpholin-4-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,6-dimethylmorpholin-4-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is Cc1nc2c(c(N3CC(C)OC(C)C3)n1)CN(C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,6-dimethylmorpholin-4-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is TUPHMDNNCDCJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F6N5O2/c1-12-9-34(10-13(2)36-12)20-18-11-33(5-4-19(18)30-14(3)31-20)21(35)32-17-7-15(22(24,25)26)6-16(8-17)23(27,28)29/h6-8,12-13H,4-5,9-11H2,1-3H3,(H,32,35).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,6-dimethylmorpholin-4-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,6-dimethylmorpholin-4-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 517.47 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,6-dimethylmorpholin-4-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 42786430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).