[2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone

C18H27N5O2 — CID 56918881

IUPAC[2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone
SMILESNc1nc2c(c(NC3CCCC3)n1)CCN(C(=O)C1CCOC1)CC2
InChIInChI=1S/C18H27N5O2/c19-18-21-15-6-9-23(17(24)12-7-10-25-11-12)8-5-14(15)16(22-18)20-13-3-1-2-4-13/h12-13H,1-11H2,(H3,19,20,21,22)
InChIKeyVBKKMNDANKHESS-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.38
Rot. Bonds3

About [2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone

[2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone (PubChem CID 56918881) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is [2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name[2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone
PubChem CID56918881
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name[2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone
SMILESNc1nc2c(c(NC3CCCC3)n1)CCN(C(=O)C1CCOC1)CC2
InChIInChI=1S/C18H27N5O2/c19-18-21-15-6-9-23(17(24)12-7-10-25-11-12)8-5-14(15)16(22-18)20-13-3-1-2-4-13/h12-13H,1-11H2,(H3,19,20,21,22)
InChIKeyVBKKMNDANKHESS-UHFFFAOYSA-N
XLogP1.38
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone?
The IUPAC name of [2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone (CID 56918881) is [2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone.
What is the SMILES notation for [2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone?
The canonical SMILES for [2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone is Nc1nc2c(c(NC3CCCC3)n1)CCN(C(=O)C1CCOC1)CC2.
What is the InChIKey of [2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone?
The InChIKey is VBKKMNDANKHESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c19-18-21-15-6-9-23(17(24)12-7-10-25-11-12)8-5-14(15)16(22-18)20-13-3-1-2-4-13/h12-13H,1-11H2,(H3,19,20,21,22).
What are the key properties of [2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone?
[2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone has a molecular weight of 345.45 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 56918881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).