N-[4-methyl-3-[1-methyl-2-oxo-7-(piperidin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

C27H28F3N7O2 — CID 11387129

IUPACN-[4-methyl-3-[1-methyl-2-oxo-7-(piperidin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(NC3CCNCC3)nc2N(C)C1=O
InChIInChI=1S/C27H28F3N7O2/c1-16-6-7-21(33-24(38)17-4-3-5-19(12-17)27(28,29)30)13-22(16)37-15-18-14-32-25(34-20-8-10-31-11-9-20)35-23(18)36(2)26(37)39/h3-7,12-14,20,31H,8-11,15H2,1-2H3,(H,33,38)(H,32,34,35)
InChIKeyOJGVMTWEIYMDBW-UHFFFAOYSA-N
MW539.56 g/mol
LogP4.80
Rot. Bonds5

About N-[4-methyl-3-[1-methyl-2-oxo-7-(piperidin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[1-methyl-2-oxo-7-(piperidin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11387129) has the molecular formula C27H28F3N7O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is N-[4-methyl-3-[1-methyl-2-oxo-7-(piperidin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[1-methyl-2-oxo-7-(piperidin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID11387129
Molecular FormulaC27H28F3N7O2
Molecular Weight539.56 g/mol
Exact Mass539.23
IUPAC NameN-[4-methyl-3-[1-methyl-2-oxo-7-(piperidin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(NC3CCNCC3)nc2N(C)C1=O
InChIInChI=1S/C27H28F3N7O2/c1-16-6-7-21(33-24(38)17-4-3-5-19(12-17)27(28,29)30)13-22(16)37-15-18-14-32-25(34-20-8-10-31-11-9-20)35-23(18)36(2)26(37)39/h3-7,12-14,20,31H,8-11,15H2,1-2H3,(H,33,38)(H,32,34,35)
InChIKeyOJGVMTWEIYMDBW-UHFFFAOYSA-N
XLogP4.80
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

CID 5291
CID 5291
CID 11387605
CID 11387605
CID 11478363
CID 11478363
CID 9869737
CID 9869737
CID 12003241
CID 12003241
CID 10062694
CID 10062694
CID 11497471
CID 11497471
CID 16086088
CID 16086088
CID 16118737
CID 16118737
CID 25138148
CID 25138148
CID 16040281
CID 16040281
CID 24812719
CID 24812719

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[1-methyl-2-oxo-7-(piperidin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[1-methyl-2-oxo-7-(piperidin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 11387129) is N-[4-methyl-3-[1-methyl-2-oxo-7-(piperidin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[1-methyl-2-oxo-7-(piperidin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[1-methyl-2-oxo-7-(piperidin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(NC3CCNCC3)nc2N(C)C1=O.
What is the InChIKey of N-[4-methyl-3-[1-methyl-2-oxo-7-(piperidin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OJGVMTWEIYMDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O2/c1-16-6-7-21(33-24(38)17-4-3-5-19(12-17)27(28,29)30)13-22(16)37-15-18-14-32-25(34-20-8-10-31-11-9-20)35-23(18)36(2)26(37)39/h3-7,12-14,20,31H,8-11,15H2,1-2H3,(H,33,38)(H,32,34,35).
What are the key properties of N-[4-methyl-3-[1-methyl-2-oxo-7-(piperidin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[1-methyl-2-oxo-7-(piperidin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 539.56 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[1-methyl-2-oxo-7-(piperidin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11387129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).