(5S)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C14H17N5O2 — CID 95726431

IUPAC(5S)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESO=C1NC[C@@]2(CCCN(c3ncnc4[nH]ccc34)CC2)O1
InChIInChI=1S/C14H17N5O2/c20-13-16-8-14(21-13)3-1-6-19(7-4-14)12-10-2-5-15-11(10)17-9-18-12/h2,5,9H,1,3-4,6-8H2,(H,16,20)(H,15,17,18)/t14-/m0/s1
InChIKeyBPZOLBHRVSPUMK-AWEZNQCLSA-N
MW287.32 g/mol
LogP1.43
Rot. Bonds1

About (5S)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

(5S)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 95726431) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is (5S)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name(5S)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID95726431
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name(5S)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESO=C1NC[C@@]2(CCCN(c3ncnc4[nH]ccc34)CC2)O1
InChIInChI=1S/C14H17N5O2/c20-13-16-8-14(21-13)3-1-6-19(7-4-14)12-10-2-5-15-11(10)17-9-18-12/h2,5,9H,1,3-4,6-8H2,(H,16,20)(H,15,17,18)/t14-/m0/s1
InChIKeyBPZOLBHRVSPUMK-AWEZNQCLSA-N
XLogP1.43
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide
CID 127338304
4-(3-ethyl-3-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 139004861
1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone
CID 176575619
7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,7-diazaspiro[4.5]decane
CID 122559840
4-(4,7-diazaspiro[2.6]nonan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 66653687
(6S)-2-(2-pyridin-2-ylethyl)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97119895
1-methyl-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decane
CID 90265129
4-(aminomethyl)-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 59322288
(5R)-9-quinoxalin-2-yl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95716878
7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 155953699
1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one
CID 165422356
4-(2,5-diazaspiro[3.4]octan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 141448679

Frequently Asked Questions

What is the IUPAC name of (5S)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of (5S)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 95726431) is (5S)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for (5S)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for (5S)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is O=C1NC[C@@]2(CCCN(c3ncnc4[nH]ccc34)CC2)O1.
What is the InChIKey of (5S)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is BPZOLBHRVSPUMK-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H17N5O2/c20-13-16-8-14(21-13)3-1-6-19(7-4-14)12-10-2-5-15-11(10)17-9-18-12/h2,5,9H,1,3-4,6-8H2,(H,16,20)(H,15,17,18)/t14-/m0/s1.
What are the key properties of (5S)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
(5S)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 287.32 g/mol, XLogP of 1.43, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 95726431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).