(4R)-1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one

C18H27N5O — CID 95874675

IUPAC(4R)-1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one
SMILESO=C1C[C@H](CNc2ncnc3c2CCNCC3)CN1C1CCCC1
InChIInChI=1S/C18H27N5O/c24-17-9-13(11-23(17)14-3-1-2-4-14)10-20-18-15-5-7-19-8-6-16(15)21-12-22-18/h12-14,19H,1-11H2,(H,20,21,22)/t13-/m1/s1
InChIKeyWROAKXSYLJZKJE-CYBMUJFWSA-N
MW329.45 g/mol
LogP1.37
Rot. Bonds4

About (4R)-1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one

(4R)-1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one (PubChem CID 95874675) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is (4R)-1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one
PubChem CID95874675
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name(4R)-1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one
SMILESO=C1C[C@H](CNc2ncnc3c2CCNCC3)CN1C1CCCC1
InChIInChI=1S/C18H27N5O/c24-17-9-13(11-23(17)14-3-1-2-4-14)10-20-18-15-5-7-19-8-6-16(15)21-12-22-18/h12-14,19H,1-11H2,(H,20,21,22)/t13-/m1/s1
InChIKeyWROAKXSYLJZKJE-CYBMUJFWSA-N
XLogP1.37
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one?
The IUPAC name of (4R)-1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one (CID 95874675) is (4R)-1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one is O=C1C[C@H](CNc2ncnc3c2CCNCC3)CN1C1CCCC1.
What is the InChIKey of (4R)-1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one?
The InChIKey is WROAKXSYLJZKJE-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H27N5O/c24-17-9-13(11-23(17)14-3-1-2-4-14)10-20-18-15-5-7-19-8-6-16(15)21-12-22-18/h12-14,19H,1-11H2,(H,20,21,22)/t13-/m1/s1.
What are the key properties of (4R)-1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one?
(4R)-1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one has a molecular weight of 329.45 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one is sourced from PubChem (CID 95874675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).