(2-amino-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-2-yl)methanone

C17H22N6O2 — CID 56907983

IUPAC(2-amino-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-2-yl)methanone
SMILESNc1nc2c(c(N3CCOCC3)n1)CCN(C(=O)c1ccc[nH]1)CC2
InChIInChI=1S/C17H22N6O2/c18-17-20-13-4-7-23(16(24)14-2-1-5-19-14)6-3-12(13)15(21-17)22-8-10-25-11-9-22/h1-2,5,19H,3-4,6-11H2,(H2,18,20,21)
InChIKeyHFLMTZVCGIYHNS-UHFFFAOYSA-N
MW342.40 g/mol
LogP0.46
Rot. Bonds2

About (2-amino-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-2-yl)methanone

(2-amino-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-2-yl)methanone (PubChem CID 56907983) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is (2-amino-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name(2-amino-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-2-yl)methanone
PubChem CID56907983
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name(2-amino-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-2-yl)methanone
SMILESNc1nc2c(c(N3CCOCC3)n1)CCN(C(=O)c1ccc[nH]1)CC2
InChIInChI=1S/C17H22N6O2/c18-17-20-13-4-7-23(16(24)14-2-1-5-19-14)6-3-12(13)15(21-17)22-8-10-25-11-9-22/h1-2,5,19H,3-4,6-11H2,(H2,18,20,21)
InChIKeyHFLMTZVCGIYHNS-UHFFFAOYSA-N
XLogP0.46
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-amino-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-2-yl)methanone?
The IUPAC name of (2-amino-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-2-yl)methanone (CID 56907983) is (2-amino-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for (2-amino-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for (2-amino-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-2-yl)methanone is Nc1nc2c(c(N3CCOCC3)n1)CCN(C(=O)c1ccc[nH]1)CC2.
What is the InChIKey of (2-amino-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-2-yl)methanone?
The InChIKey is HFLMTZVCGIYHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c18-17-20-13-4-7-23(16(24)14-2-1-5-19-14)6-3-12(13)15(21-17)22-8-10-25-11-9-22/h1-2,5,19H,3-4,6-11H2,(H2,18,20,21).
What are the key properties of (2-amino-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-2-yl)methanone?
(2-amino-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-2-yl)methanone has a molecular weight of 342.40 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 56907983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).