1-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl]-2-piperidin-4-ylethanone

C17H26N6O3 — CID 124999755

IUPAC1-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl]-2-piperidin-4-ylethanone
SMILESNc1nc(N)c2c(n1)O[C@@]1(COCCN(C(=O)CC3CCNCC3)C1)C2
InChIInChI=1S/C17H26N6O3/c18-14-12-8-17(26-15(12)22-16(19)21-14)9-23(5-6-25-10-17)13(24)7-11-1-3-20-4-2-11/h11,20H,1-10H2,(H4,18,19,21,22)/t17-/m0/s1
InChIKeyRQWIOKSHMYHHOG-KRWDZBQOSA-N
MW362.43 g/mol
LogP-0.44
Rot. Bonds2

About 1-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl]-2-piperidin-4-ylethanone

1-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl]-2-piperidin-4-ylethanone (PubChem CID 124999755) has the molecular formula C17H26N6O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl]-2-piperidin-4-ylethanone.

Molecular Properties

Compound Name1-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl]-2-piperidin-4-ylethanone
PubChem CID124999755
Molecular FormulaC17H26N6O3
Molecular Weight362.43 g/mol
Exact Mass362.21
IUPAC Name1-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl]-2-piperidin-4-ylethanone
SMILESNc1nc(N)c2c(n1)O[C@@]1(COCCN(C(=O)CC3CCNCC3)C1)C2
InChIInChI=1S/C17H26N6O3/c18-14-12-8-17(26-15(12)22-16(19)21-14)9-23(5-6-25-10-17)13(24)7-11-1-3-20-4-2-11/h11,20H,1-10H2,(H4,18,19,21,22)/t17-/m0/s1
InChIKeyRQWIOKSHMYHHOG-KRWDZBQOSA-N
XLogP-0.44
TPSA128.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl]-2-piperidin-4-ylethanone with MolForge

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Related Compounds

N-[6-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-6-oxohexyl]acetamide
CID 110144974
1-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-piperidine]-1'-yl)-2-[(3S)-piperidin-3-yl]ethanone
CID 124944163
2-[(6R)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]benzoic acid
CID 124988864
2-[2-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]phenyl]benzoic acid
CID 129457980
4-amino-1-[(6R)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-yl]butan-1-one
CID 125002861
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
N-[4-[[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl]methyl]phenyl]acetamide
CID 124991911
4-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl)-4-oxobutanoic acid
CID 110144942
1-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-piperidin-4-ylethanone
CID 129494454
2-cyclopropyl-1-[(2S,5S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone
CID 97386010
8-(2-cyclopropylacetyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 134077563
1-[4-(oxan-4-yl)piperazin-1-yl]-2-piperidin-4-ylethanone
CID 131933898

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl]-2-piperidin-4-ylethanone?
The IUPAC name of 1-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl]-2-piperidin-4-ylethanone (CID 124999755) is 1-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl]-2-piperidin-4-ylethanone.
What is the SMILES notation for 1-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl]-2-piperidin-4-ylethanone?
The canonical SMILES for 1-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl]-2-piperidin-4-ylethanone is Nc1nc(N)c2c(n1)O[C@@]1(COCCN(C(=O)CC3CCNCC3)C1)C2.
What is the InChIKey of 1-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl]-2-piperidin-4-ylethanone?
The InChIKey is RQWIOKSHMYHHOG-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H26N6O3/c18-14-12-8-17(26-15(12)22-16(19)21-14)9-23(5-6-25-10-17)13(24)7-11-1-3-20-4-2-11/h11,20H,1-10H2,(H4,18,19,21,22)/t17-/m0/s1.
What are the key properties of 1-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl]-2-piperidin-4-ylethanone?
1-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl]-2-piperidin-4-ylethanone has a molecular weight of 362.43 g/mol, XLogP of -0.44, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl]-2-piperidin-4-ylethanone is sourced from PubChem (CID 124999755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).