N-[3-[8-(2,6-difluorophenyl)-2-(2-morpholin-4-ylethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide

C30H32F5N7O3 — CID 87543685

IUPACN-[3-[8-(2,6-difluorophenyl)-2-(2-morpholin-4-ylethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide
SMILESCc1ccc(N(C(=O)C(F)(F)F)C(C)C)cc1-c1nc(NCCN2CCOCC2)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C30H32F5N7O3/c1-17(2)41(27(43)30(33,34)35)19-8-7-18(3)20(15-19)24-21-16-37-29(44)42(25-22(31)5-4-6-23(25)32)26(21)39-28(38-24)36-9-10-40-11-13-45-14-12-40/h4-8,15,17H,9-14,16H2,1-3H3,(H,37,44)(H,36,38,39)
InChIKeyZMGZFFAYOWOJJQ-UHFFFAOYSA-N
MW633.62 g/mol
LogP5.14
Rot. Bonds8

About N-[3-[8-(2,6-difluorophenyl)-2-(2-morpholin-4-ylethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide

N-[3-[8-(2,6-difluorophenyl)-2-(2-morpholin-4-ylethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide (PubChem CID 87543685) has the molecular formula C30H32F5N7O3 and a molecular weight of 633.62 g/mol. Its IUPAC name is N-[3-[8-(2,6-difluorophenyl)-2-(2-morpholin-4-ylethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-[3-[8-(2,6-difluorophenyl)-2-(2-morpholin-4-ylethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide
PubChem CID87543685
Molecular FormulaC30H32F5N7O3
Molecular Weight633.62 g/mol
Exact Mass633.25
IUPAC NameN-[3-[8-(2,6-difluorophenyl)-2-(2-morpholin-4-ylethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide
SMILESCc1ccc(N(C(=O)C(F)(F)F)C(C)C)cc1-c1nc(NCCN2CCOCC2)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C30H32F5N7O3/c1-17(2)41(27(43)30(33,34)35)19-8-7-18(3)20(15-19)24-21-16-37-29(44)42(25-22(31)5-4-6-23(25)32)26(21)39-28(38-24)36-9-10-40-11-13-45-14-12-40/h4-8,15,17H,9-14,16H2,1-3H3,(H,37,44)(H,36,38,39)
InChIKeyZMGZFFAYOWOJJQ-UHFFFAOYSA-N
XLogP5.14
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.62
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[8-(2,6-difluorophenyl)-2-(2-morpholin-4-ylethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[8-(2,6-difluorophenyl)-2-(2-morpholin-4-ylethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide?
The IUPAC name of N-[3-[8-(2,6-difluorophenyl)-2-(2-morpholin-4-ylethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide (CID 87543685) is N-[3-[8-(2,6-difluorophenyl)-2-(2-morpholin-4-ylethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide.
What is the SMILES notation for N-[3-[8-(2,6-difluorophenyl)-2-(2-morpholin-4-ylethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide?
The canonical SMILES for N-[3-[8-(2,6-difluorophenyl)-2-(2-morpholin-4-ylethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide is Cc1ccc(N(C(=O)C(F)(F)F)C(C)C)cc1-c1nc(NCCN2CCOCC2)nc2c1CNC(=O)N2c1c(F)cccc1F.
What is the InChIKey of N-[3-[8-(2,6-difluorophenyl)-2-(2-morpholin-4-ylethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide?
The InChIKey is ZMGZFFAYOWOJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F5N7O3/c1-17(2)41(27(43)30(33,34)35)19-8-7-18(3)20(15-19)24-21-16-37-29(44)42(25-22(31)5-4-6-23(25)32)26(21)39-28(38-24)36-9-10-40-11-13-45-14-12-40/h4-8,15,17H,9-14,16H2,1-3H3,(H,37,44)(H,36,38,39).
What are the key properties of N-[3-[8-(2,6-difluorophenyl)-2-(2-morpholin-4-ylethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide?
N-[3-[8-(2,6-difluorophenyl)-2-(2-morpholin-4-ylethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide has a molecular weight of 633.62 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-(2,6-difluorophenyl)-2-(2-morpholin-4-ylethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide is sourced from PubChem (CID 87543685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).