[4-(4-amino-6,7-dimethoxy-5-pyridin-2-ylquinazolin-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone

C25H31N7O4 — CID 18765199

IUPAC[4-(4-amino-6,7-dimethoxy-5-pyridin-2-ylquinazolin-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone
SMILESCOc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)nc(N)c2c(-c2ccccn2)c1OC
InChIInChI=1S/C25H31N7O4/c1-34-19-16-18-21(20(22(19)35-2)17-6-3-4-7-27-17)23(26)29-24(28-18)30-8-5-9-31(11-10-30)25(33)32-12-14-36-15-13-32/h3-4,6-7,16H,5,8-15H2,1-2H3,(H2,26,28,29)
InChIKeyCMBPHJUXDXPUCR-UHFFFAOYSA-N
MW493.57 g/mol
LogP2.26
Rot. Bonds4

About [4-(4-amino-6,7-dimethoxy-5-pyridin-2-ylquinazolin-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone

[4-(4-amino-6,7-dimethoxy-5-pyridin-2-ylquinazolin-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone (PubChem CID 18765199) has the molecular formula C25H31N7O4 and a molecular weight of 493.57 g/mol. Its IUPAC name is [4-(4-amino-6,7-dimethoxy-5-pyridin-2-ylquinazolin-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-(4-amino-6,7-dimethoxy-5-pyridin-2-ylquinazolin-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone
PubChem CID18765199
Molecular FormulaC25H31N7O4
Molecular Weight493.57 g/mol
Exact Mass493.24
IUPAC Name[4-(4-amino-6,7-dimethoxy-5-pyridin-2-ylquinazolin-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone
SMILESCOc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)nc(N)c2c(-c2ccccn2)c1OC
InChIInChI=1S/C25H31N7O4/c1-34-19-16-18-21(20(22(19)35-2)17-6-3-4-7-27-17)23(26)29-24(28-18)30-8-5-9-31(11-10-30)25(33)32-12-14-36-15-13-32/h3-4,6-7,16H,5,8-15H2,1-2H3,(H2,26,28,29)
InChIKeyCMBPHJUXDXPUCR-UHFFFAOYSA-N
XLogP2.26
TPSA119.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-6,7-dimethoxy-5-pyridin-2-ylquinazolin-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-(4-amino-6,7-dimethoxy-5-pyridin-2-ylquinazolin-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone (CID 18765199) is [4-(4-amino-6,7-dimethoxy-5-pyridin-2-ylquinazolin-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-(4-amino-6,7-dimethoxy-5-pyridin-2-ylquinazolin-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-(4-amino-6,7-dimethoxy-5-pyridin-2-ylquinazolin-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone is COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)nc(N)c2c(-c2ccccn2)c1OC.
What is the InChIKey of [4-(4-amino-6,7-dimethoxy-5-pyridin-2-ylquinazolin-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone?
The InChIKey is CMBPHJUXDXPUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O4/c1-34-19-16-18-21(20(22(19)35-2)17-6-3-4-7-27-17)23(26)29-24(28-18)30-8-5-9-31(11-10-30)25(33)32-12-14-36-15-13-32/h3-4,6-7,16H,5,8-15H2,1-2H3,(H2,26,28,29).
What are the key properties of [4-(4-amino-6,7-dimethoxy-5-pyridin-2-ylquinazolin-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone?
[4-(4-amino-6,7-dimethoxy-5-pyridin-2-ylquinazolin-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone has a molecular weight of 493.57 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-6,7-dimethoxy-5-pyridin-2-ylquinazolin-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 18765199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).