3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one

C20H31N5O — CID 56912652

IUPAC3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCNc1nc(C2CCCC2)nc2c1CCNCC2)N1CCCC1
InChIInChI=1S/C20H31N5O/c26-18(25-13-3-4-14-25)9-12-22-20-16-7-10-21-11-8-17(16)23-19(24-20)15-5-1-2-6-15/h15,21H,1-14H2,(H,22,23,24)
InChIKeyPBCZPYFAVDALKK-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.25
Rot. Bonds5

About 3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one

3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 56912652) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID56912652
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCNc1nc(C2CCCC2)nc2c1CCNCC2)N1CCCC1
InChIInChI=1S/C20H31N5O/c26-18(25-13-3-4-14-25)9-12-22-20-16-7-10-21-11-8-17(16)23-19(24-20)15-5-1-2-6-15/h15,21H,1-14H2,(H,22,23,24)
InChIKeyPBCZPYFAVDALKK-UHFFFAOYSA-N
XLogP2.25
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one (CID 56912652) is 3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one is O=C(CCNc1nc(C2CCCC2)nc2c1CCNCC2)N1CCCC1.
What is the InChIKey of 3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is PBCZPYFAVDALKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c26-18(25-13-3-4-14-25)9-12-22-20-16-7-10-21-11-8-17(16)23-19(24-20)15-5-1-2-6-15/h15,21H,1-14H2,(H,22,23,24).
What are the key properties of 3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one?
3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 357.50 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 56912652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).