2-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C20H28N6 — CID 56905496

IUPAC2-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCN(Cc1n[nH]c2c1CCCC2)c1nc(C2CC2)nc2c1CCNCC2
InChIInChI=1S/C20H28N6/c1-26(12-18-14-4-2-3-5-17(14)24-25-18)20-15-8-10-21-11-9-16(15)22-19(23-20)13-6-7-13/h13,21H,2-12H2,1H3,(H,24,25)
InChIKeyBBYVVVDECAZPBV-UHFFFAOYSA-N
MW352.49 g/mol
LogP2.28
Rot. Bonds4

About 2-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

2-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56905496) has the molecular formula C20H28N6 and a molecular weight of 352.49 g/mol. Its IUPAC name is 2-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56905496
Molecular FormulaC20H28N6
Molecular Weight352.49 g/mol
Exact Mass352.24
IUPAC Name2-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCN(Cc1n[nH]c2c1CCCC2)c1nc(C2CC2)nc2c1CCNCC2
InChIInChI=1S/C20H28N6/c1-26(12-18-14-4-2-3-5-17(14)24-25-18)20-15-8-10-21-11-9-16(15)22-19(23-20)13-6-7-13/h13,21H,2-12H2,1H3,(H,24,25)
InChIKeyBBYVVVDECAZPBV-UHFFFAOYSA-N
XLogP2.28
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56905496) is 2-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CN(Cc1n[nH]c2c1CCCC2)c1nc(C2CC2)nc2c1CCNCC2.
What is the InChIKey of 2-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is BBYVVVDECAZPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6/c1-26(12-18-14-4-2-3-5-17(14)24-25-18)20-15-8-10-21-11-9-16(15)22-19(23-20)13-6-7-13/h13,21H,2-12H2,1H3,(H,24,25).
What are the key properties of 2-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 352.49 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56905496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).