6-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-amine

C23H23ClF3N7O — CID 122648666

IUPAC6-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-amine
SMILESCN1CN(c2ccc(Cl)c(C(F)(F)F)c2)Cc2cnc(Nc3ccc(N4CCOCC4)nc3)nc21
InChIInChI=1S/C23H23ClF3N7O/c1-32-14-34(17-3-4-19(24)18(10-17)23(25,26)27)13-15-11-29-22(31-21(15)32)30-16-2-5-20(28-12-16)33-6-8-35-9-7-33/h2-5,10-12H,6-9,13-14H2,1H3,(H,29,30,31)
InChIKeyCHARCYVIWSQSTO-UHFFFAOYSA-N
MW505.93 g/mol
LogP4.54
Rot. Bonds4

About 6-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-amine

6-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-amine (PubChem CID 122648666) has the molecular formula C23H23ClF3N7O and a molecular weight of 505.93 g/mol. Its IUPAC name is 6-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-amine.

Molecular Properties

Compound Name6-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-amine
PubChem CID122648666
Molecular FormulaC23H23ClF3N7O
Molecular Weight505.93 g/mol
Exact Mass505.16
IUPAC Name6-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-amine
SMILESCN1CN(c2ccc(Cl)c(C(F)(F)F)c2)Cc2cnc(Nc3ccc(N4CCOCC4)nc3)nc21
InChIInChI=1S/C23H23ClF3N7O/c1-32-14-34(17-3-4-19(24)18(10-17)23(25,26)27)13-15-11-29-22(31-21(15)32)30-16-2-5-20(28-12-16)33-6-8-35-9-7-33/h2-5,10-12H,6-9,13-14H2,1H3,(H,29,30,31)
InChIKeyCHARCYVIWSQSTO-UHFFFAOYSA-N
XLogP4.54
TPSA69.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.93
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-amine?
The IUPAC name of 6-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-amine (CID 122648666) is 6-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-amine.
What is the SMILES notation for 6-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-amine?
The canonical SMILES for 6-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-amine is CN1CN(c2ccc(Cl)c(C(F)(F)F)c2)Cc2cnc(Nc3ccc(N4CCOCC4)nc3)nc21.
What is the InChIKey of 6-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-amine?
The InChIKey is CHARCYVIWSQSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N7O/c1-32-14-34(17-3-4-19(24)18(10-17)23(25,26)27)13-15-11-29-22(31-21(15)32)30-16-2-5-20(28-12-16)33-6-8-35-9-7-33/h2-5,10-12H,6-9,13-14H2,1H3,(H,29,30,31).
What are the key properties of 6-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-amine?
6-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-amine has a molecular weight of 505.93 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-5,7-dihydropyrimido[4,5-d]pyrimidin-2-amine is sourced from PubChem (CID 122648666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).