N-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxamide

C32H33F3N6O2S — CID 71203255

IUPACN-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(C(F)(F)F)s2)cc1N1CCc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C1
InChIInChI=1S/C32H33F3N6O2S/c1-21-4-5-24(37-30(42)28-10-11-29(44-28)32(33,34)35)18-27(21)41-15-12-26-22(20-41)19-36-31(39-26)38-23-6-8-25(9-7-23)43-17-16-40-13-2-3-14-40/h4-11,18-19H,2-3,12-17,20H2,1H3,(H,37,42)(H,36,38,39)
InChIKeyNEXHUYYIABFLMP-UHFFFAOYSA-N
MW622.72 g/mol
LogP6.90
Rot. Bonds9

About N-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxamide

N-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxamide (PubChem CID 71203255) has the molecular formula C32H33F3N6O2S and a molecular weight of 622.72 g/mol. Its IUPAC name is N-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxamide
PubChem CID71203255
Molecular FormulaC32H33F3N6O2S
Molecular Weight622.72 g/mol
Exact Mass622.23
IUPAC NameN-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(C(F)(F)F)s2)cc1N1CCc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C1
InChIInChI=1S/C32H33F3N6O2S/c1-21-4-5-24(37-30(42)28-10-11-29(44-28)32(33,34)35)18-27(21)41-15-12-26-22(20-41)19-36-31(39-26)38-23-6-8-25(9-7-23)43-17-16-40-13-2-3-14-40/h4-11,18-19H,2-3,12-17,20H2,1H3,(H,37,42)(H,36,38,39)
InChIKeyNEXHUYYIABFLMP-UHFFFAOYSA-N
XLogP6.90
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.72
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxamide?
The IUPAC name of N-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxamide (CID 71203255) is N-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxamide is Cc1ccc(NC(=O)c2ccc(C(F)(F)F)s2)cc1N1CCc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C1.
What is the InChIKey of N-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxamide?
The InChIKey is NEXHUYYIABFLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O2S/c1-21-4-5-24(37-30(42)28-10-11-29(44-28)32(33,34)35)18-27(21)41-15-12-26-22(20-41)19-36-31(39-26)38-23-6-8-25(9-7-23)43-17-16-40-13-2-3-14-40/h4-11,18-19H,2-3,12-17,20H2,1H3,(H,37,42)(H,36,38,39).
What are the key properties of N-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxamide?
N-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxamide has a molecular weight of 622.72 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 71203255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).