1-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-3-(quinazolin-4-ylamino)propan-1-one

C21H24N8O3 — CID 110144959

IUPAC1-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-3-(quinazolin-4-ylamino)propan-1-one
SMILESNc1nc(N)c2c(n1)OC1(COCCN(C(=O)CCNc3ncnc4ccccc34)C1)C2
InChIInChI=1S/C21H24N8O3/c22-17-14-9-21(32-19(14)28-20(23)27-17)10-29(7-8-31-11-21)16(30)5-6-24-18-13-3-1-2-4-15(13)25-12-26-18/h1-4,12H,5-11H2,(H,24,25,26)(H4,22,23,27,28)
InChIKeyUPGAVZRTZSLRAR-UHFFFAOYSA-N
MW436.48 g/mol
LogP0.62
Rot. Bonds4

About 1-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-3-(quinazolin-4-ylamino)propan-1-one

1-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-3-(quinazolin-4-ylamino)propan-1-one (PubChem CID 110144959) has the molecular formula C21H24N8O3 and a molecular weight of 436.48 g/mol. Its IUPAC name is 1-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-3-(quinazolin-4-ylamino)propan-1-one.

Molecular Properties

Compound Name1-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-3-(quinazolin-4-ylamino)propan-1-one
PubChem CID110144959
Molecular FormulaC21H24N8O3
Molecular Weight436.48 g/mol
Exact Mass436.20
IUPAC Name1-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-3-(quinazolin-4-ylamino)propan-1-one
SMILESNc1nc(N)c2c(n1)OC1(COCCN(C(=O)CCNc3ncnc4ccccc34)C1)C2
InChIInChI=1S/C21H24N8O3/c22-17-14-9-21(32-19(14)28-20(23)27-17)10-29(7-8-31-11-21)16(30)5-6-24-18-13-3-1-2-4-15(13)25-12-26-18/h1-4,12H,5-11H2,(H,24,25,26)(H4,22,23,27,28)
InChIKeyUPGAVZRTZSLRAR-UHFFFAOYSA-N
XLogP0.62
TPSA154.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-3-(quinazolin-4-ylamino)propan-1-one with MolForge

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Related Compounds

2-[(6R)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]benzoic acid
CID 124988864
N-[6-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-6-oxohexyl]acetamide
CID 110144974
2-[2-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]phenyl]benzoic acid
CID 129457980
1-pyrrolidin-1-yl-3-(quinazolin-4-ylamino)propan-1-one
CID 47121012
N-[4-[[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl]methyl]phenyl]acetamide
CID 124991911
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(quinazolin-4-ylamino)ethanone
CID 110436947
N-tert-butyl-3-(quinazolin-4-ylamino)propanamide
CID 115609152
2-[(3-morpholin-4-yl-3-oxopropyl)amino]pyridine-3-carboxamide
CID 115578372
1-morpholin-4-yl-3-(thieno[3,2-c]pyridin-4-ylamino)propan-1-one
CID 115585976
N-(4-hydroxyphenyl)-3-(quinazolin-4-ylamino)propanamide
CID 110437211
3-[(5-chloropyrimidin-4-yl)amino]-1-morpholin-4-ylpropan-1-one
CID 105369598
(4-methylpiperazin-1-yl)-[6-[2-(quinazolin-4-ylamino)ethyl]naphthalen-2-yl]methanone
CID 175723152

Frequently Asked Questions

What is the IUPAC name of 1-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-3-(quinazolin-4-ylamino)propan-1-one?
The IUPAC name of 1-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-3-(quinazolin-4-ylamino)propan-1-one (CID 110144959) is 1-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-3-(quinazolin-4-ylamino)propan-1-one.
What is the SMILES notation for 1-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-3-(quinazolin-4-ylamino)propan-1-one?
The canonical SMILES for 1-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-3-(quinazolin-4-ylamino)propan-1-one is Nc1nc(N)c2c(n1)OC1(COCCN(C(=O)CCNc3ncnc4ccccc34)C1)C2.
What is the InChIKey of 1-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-3-(quinazolin-4-ylamino)propan-1-one?
The InChIKey is UPGAVZRTZSLRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O3/c22-17-14-9-21(32-19(14)28-20(23)27-17)10-29(7-8-31-11-21)16(30)5-6-24-18-13-3-1-2-4-15(13)25-12-26-18/h1-4,12H,5-11H2,(H,24,25,26)(H4,22,23,27,28).
What are the key properties of 1-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-3-(quinazolin-4-ylamino)propan-1-one?
1-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-3-(quinazolin-4-ylamino)propan-1-one has a molecular weight of 436.48 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-3-(quinazolin-4-ylamino)propan-1-one is sourced from PubChem (CID 110144959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).