N-ethyl-5-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyrimidin-2-amine

C21H26N6 — CID 154565286

IUPACN-ethyl-5-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyrimidin-2-amine
SMILESCCNc1ncc(CN2CCc3c(-c4ccccc4)nn(C)c3CC2)cn1
InChIInChI=1S/C21H26N6/c1-3-22-21-23-13-16(14-24-21)15-27-11-9-18-19(10-12-27)26(2)25-20(18)17-7-5-4-6-8-17/h4-8,13-14H,3,9-12,15H2,1-2H3,(H,22,23,24)
InChIKeySSVUWLPIDXILKP-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.91
Rot. Bonds5

About N-ethyl-5-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyrimidin-2-amine

N-ethyl-5-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyrimidin-2-amine (PubChem CID 154565286) has the molecular formula C21H26N6 and a molecular weight of 362.48 g/mol. Its IUPAC name is N-ethyl-5-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-ethyl-5-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyrimidin-2-amine
PubChem CID154565286
Molecular FormulaC21H26N6
Molecular Weight362.48 g/mol
Exact Mass362.22
IUPAC NameN-ethyl-5-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyrimidin-2-amine
SMILESCCNc1ncc(CN2CCc3c(-c4ccccc4)nn(C)c3CC2)cn1
InChIInChI=1S/C21H26N6/c1-3-22-21-23-13-16(14-24-21)15-27-11-9-18-19(10-12-27)26(2)25-20(18)17-7-5-4-6-8-17/h4-8,13-14H,3,9-12,15H2,1-2H3,(H,22,23,24)
InChIKeySSVUWLPIDXILKP-UHFFFAOYSA-N
XLogP2.91
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyrimidin-2-amine?
The IUPAC name of N-ethyl-5-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyrimidin-2-amine (CID 154565286) is N-ethyl-5-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyrimidin-2-amine.
What is the SMILES notation for N-ethyl-5-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyrimidin-2-amine?
The canonical SMILES for N-ethyl-5-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyrimidin-2-amine is CCNc1ncc(CN2CCc3c(-c4ccccc4)nn(C)c3CC2)cn1.
What is the InChIKey of N-ethyl-5-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyrimidin-2-amine?
The InChIKey is SSVUWLPIDXILKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6/c1-3-22-21-23-13-16(14-24-21)15-27-11-9-18-19(10-12-27)26(2)25-20(18)17-7-5-4-6-8-17/h4-8,13-14H,3,9-12,15H2,1-2H3,(H,22,23,24).
What are the key properties of N-ethyl-5-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyrimidin-2-amine?
N-ethyl-5-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyrimidin-2-amine has a molecular weight of 362.48 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 154565286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).