4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C32H37F3N6 — CID 71240670

IUPAC4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCc1ccc(C(C)C)cc1N1CCc2nc(-c3c(C(F)(F)F)cnc4[nH]ccc34)nc(N3CCCC(C)(C)C3)c2C1
InChIInChI=1S/C32H37F3N6/c1-19(2)21-8-7-20(3)26(15-21)40-14-10-25-23(17-40)30(41-13-6-11-31(4,5)18-41)39-29(38-25)27-22-9-12-36-28(22)37-16-24(27)32(33,34)35/h7-9,12,15-16,19H,6,10-11,13-14,17-18H2,1-5H3,(H,36,37)
InChIKeyYHQZIKNNZXVCLC-UHFFFAOYSA-N
MW562.68 g/mol
LogP7.66
Rot. Bonds4

About 4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 71240670) has the molecular formula C32H37F3N6 and a molecular weight of 562.68 g/mol. Its IUPAC name is 4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID71240670
Molecular FormulaC32H37F3N6
Molecular Weight562.68 g/mol
Exact Mass562.30
IUPAC Name4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCc1ccc(C(C)C)cc1N1CCc2nc(-c3c(C(F)(F)F)cnc4[nH]ccc34)nc(N3CCCC(C)(C)C3)c2C1
InChIInChI=1S/C32H37F3N6/c1-19(2)21-8-7-20(3)26(15-21)40-14-10-25-23(17-40)30(41-13-6-11-31(4,5)18-41)39-29(38-25)27-22-9-12-36-28(22)37-16-24(27)32(33,34)35/h7-9,12,15-16,19H,6,10-11,13-14,17-18H2,1-5H3,(H,36,37)
InChIKeyYHQZIKNNZXVCLC-UHFFFAOYSA-N
XLogP7.66
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.68
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 71240670) is 4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is Cc1ccc(C(C)C)cc1N1CCc2nc(-c3c(C(F)(F)F)cnc4[nH]ccc34)nc(N3CCCC(C)(C)C3)c2C1.
What is the InChIKey of 4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is YHQZIKNNZXVCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N6/c1-19(2)21-8-7-20(3)26(15-21)40-14-10-25-23(17-40)30(41-13-6-11-31(4,5)18-41)39-29(38-25)27-22-9-12-36-28(22)37-16-24(27)32(33,34)35/h7-9,12,15-16,19H,6,10-11,13-14,17-18H2,1-5H3,(H,36,37).
What are the key properties of 4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 562.68 g/mol, XLogP of 7.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 71240670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).