7-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine

C28H32N6O — CID 160987815

IUPAC7-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCCn1cc(-c2ccnc(Cc3ccc4c(c3)CCN(CCOC)CC4)n2)c(-c2cccnc2)n1
InChIInChI=1S/C28H32N6O/c1-3-34-20-25(28(32-34)24-5-4-11-29-19-24)26-8-12-30-27(31-26)18-21-6-7-22-9-13-33(15-16-35-2)14-10-23(22)17-21/h4-8,11-12,17,19-20H,3,9-10,13-16,18H2,1-2H3
InChIKeyTUFCNFQMEZVYNU-UHFFFAOYSA-N
MW468.61 g/mol
LogP4.06
Rot. Bonds8

About 7-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine

7-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 160987815) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is 7-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID160987815
Molecular FormulaC28H32N6O
Molecular Weight468.61 g/mol
Exact Mass468.26
IUPAC Name7-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCCn1cc(-c2ccnc(Cc3ccc4c(c3)CCN(CCOC)CC4)n2)c(-c2cccnc2)n1
InChIInChI=1S/C28H32N6O/c1-3-34-20-25(28(32-34)24-5-4-11-29-19-24)26-8-12-30-27(31-26)18-21-6-7-22-9-13-33(15-16-35-2)14-10-23(22)17-21/h4-8,11-12,17,19-20H,3,9-10,13-16,18H2,1-2H3
InChIKeyTUFCNFQMEZVYNU-UHFFFAOYSA-N
XLogP4.06
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine (CID 160987815) is 7-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine is CCn1cc(-c2ccnc(Cc3ccc4c(c3)CCN(CCOC)CC4)n2)c(-c2cccnc2)n1.
What is the InChIKey of 7-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is TUFCNFQMEZVYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O/c1-3-34-20-25(28(32-34)24-5-4-11-29-19-24)26-8-12-30-27(31-26)18-21-6-7-22-9-13-33(15-16-35-2)14-10-23(22)17-21/h4-8,11-12,17,19-20H,3,9-10,13-16,18H2,1-2H3.
What are the key properties of 7-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine?
7-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 468.61 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 160987815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).