N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine

C27H31N7O — CID 142395638

IUPACN-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine
SMILESCCn1cc(-c2ccnc(Nc3ccc4c(c3)CCN(CCOC)CC4)n2)c(-c2cccnc2)n1
InChIInChI=1S/C27H31N7O/c1-3-34-19-24(26(32-34)22-5-4-11-28-18-22)25-8-12-29-27(31-25)30-23-7-6-20-9-13-33(15-16-35-2)14-10-21(20)17-23/h4-8,11-12,17-19H,3,9-10,13-16H2,1-2H3,(H,29,30,31)
InChIKeyPRFUHCLGUWCZIO-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.21
Rot. Bonds8

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

N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine (PubChem CID 142395638) has the molecular formula C27H31N7O and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine.

Molecular Properties

Compound NameN-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine
PubChem CID142395638
Molecular FormulaC27H31N7O
Molecular Weight469.59 g/mol
Exact Mass469.26
IUPAC NameN-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine
SMILESCCn1cc(-c2ccnc(Nc3ccc4c(c3)CCN(CCOC)CC4)n2)c(-c2cccnc2)n1
InChIInChI=1S/C27H31N7O/c1-3-34-19-24(26(32-34)22-5-4-11-28-18-22)25-8-12-29-27(31-25)30-23-7-6-20-9-13-33(15-16-35-2)14-10-21(20)17-23/h4-8,11-12,17-19H,3,9-10,13-16H2,1-2H3,(H,29,30,31)
InChIKeyPRFUHCLGUWCZIO-UHFFFAOYSA-N
XLogP4.21
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 135200856
N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-2,3-dihydro-1H-isoindol-5-amine
CID 142395543
1-[6-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-dimethylpentan-2-one
CID 146239613
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 142395487
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine
CID 135200757
[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 146222634
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 142395406
6-[[4-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 146222649
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine
CID 142395589
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(3-piperidin-4-yloxyphenyl)pyrimidin-2-amine
CID 146222644
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine
CID 142395470

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
The IUPAC name of N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine (CID 142395638) is N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine.
What is the SMILES notation for N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
The canonical SMILES for N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine is CCn1cc(-c2ccnc(Nc3ccc4c(c3)CCN(CCOC)CC4)n2)c(-c2cccnc2)n1.
What is the InChIKey of N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
The InChIKey is PRFUHCLGUWCZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O/c1-3-34-19-24(26(32-34)22-5-4-11-28-18-22)25-8-12-29-27(31-25)30-23-7-6-20-9-13-33(15-16-35-2)14-10-21(20)17-23/h4-8,11-12,17-19H,3,9-10,13-16H2,1-2H3,(H,29,30,31).
What are the key properties of N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine has a molecular weight of 469.59 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine is sourced from PubChem (CID 142395638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).