2-cyclopropyl-4-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

C20H28N6 — CID 95861352

IUPAC2-cyclopropyl-4-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESc1cn(C[C@H]2CCCN(c3nc(C4CC4)nc4c3CCNCC4)C2)cn1
InChIInChI=1S/C20H28N6/c1-2-15(12-25-11-9-22-14-25)13-26(10-1)20-17-5-7-21-8-6-18(17)23-19(24-20)16-3-4-16/h9,11,14-16,21H,1-8,10,12-13H2/t15-/m1/s1
InChIKeySPRWNMPYQNAABK-OAHLLOKOSA-N
MW352.49 g/mol
LogP2.16
Rot. Bonds4

About 2-cyclopropyl-4-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

2-cyclopropyl-4-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 95861352) has the molecular formula C20H28N6 and a molecular weight of 352.49 g/mol. Its IUPAC name is 2-cyclopropyl-4-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-cyclopropyl-4-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID95861352
Molecular FormulaC20H28N6
Molecular Weight352.49 g/mol
Exact Mass352.24
IUPAC Name2-cyclopropyl-4-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESc1cn(C[C@H]2CCCN(c3nc(C4CC4)nc4c3CCNCC4)C2)cn1
InChIInChI=1S/C20H28N6/c1-2-15(12-25-11-9-22-14-25)13-26(10-1)20-17-5-7-21-8-6-18(17)23-19(24-20)16-3-4-16/h9,11,14-16,21H,1-8,10,12-13H2/t15-/m1/s1
InChIKeySPRWNMPYQNAABK-OAHLLOKOSA-N
XLogP2.16
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 2-cyclopropyl-4-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 95861352) is 2-cyclopropyl-4-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 2-cyclopropyl-4-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 2-cyclopropyl-4-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is c1cn(C[C@H]2CCCN(c3nc(C4CC4)nc4c3CCNCC4)C2)cn1.
What is the InChIKey of 2-cyclopropyl-4-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is SPRWNMPYQNAABK-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H28N6/c1-2-15(12-25-11-9-22-14-25)13-26(10-1)20-17-5-7-21-8-6-18(17)23-19(24-20)16-3-4-16/h9,11,14-16,21H,1-8,10,12-13H2/t15-/m1/s1.
What are the key properties of 2-cyclopropyl-4-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
2-cyclopropyl-4-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 352.49 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 95861352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).