[2-[methyl-[1-[(E)-1-(methylideneamino)prop-1-en-2-yl]cyclopropyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone

C21H29N5O2 — CID 134177598

IUPAC[2-[methyl-[1-[(E)-1-(methylideneamino)prop-1-en-2-yl]cyclopropyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone
SMILESC=N/C=C(\C)C1(N(C)c2ncc(C(=O)N3CCC4(CCOCC4)C3)cn2)CC1
InChIInChI=1S/C21H29N5O2/c1-16(12-22-2)21(4-5-21)25(3)19-23-13-17(14-24-19)18(27)26-9-6-20(15-26)7-10-28-11-8-20/h12-14H,2,4-11,15H2,1,3H3/b16-12+
InChIKeyJYTDNAKNCAMQQA-FOWTUZBSSA-N
MW383.50 g/mol
LogP2.69
Rot. Bonds5

About [2-[methyl-[1-[(E)-1-(methylideneamino)prop-1-en-2-yl]cyclopropyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone

[2-[methyl-[1-[(E)-1-(methylideneamino)prop-1-en-2-yl]cyclopropyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone (PubChem CID 134177598) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is [2-[methyl-[1-[(E)-1-(methylideneamino)prop-1-en-2-yl]cyclopropyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone.

Molecular Properties

Compound Name[2-[methyl-[1-[(E)-1-(methylideneamino)prop-1-en-2-yl]cyclopropyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone
PubChem CID134177598
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name[2-[methyl-[1-[(E)-1-(methylideneamino)prop-1-en-2-yl]cyclopropyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone
SMILESC=N/C=C(\C)C1(N(C)c2ncc(C(=O)N3CCC4(CCOCC4)C3)cn2)CC1
InChIInChI=1S/C21H29N5O2/c1-16(12-22-2)21(4-5-21)25(3)19-23-13-17(14-24-19)18(27)26-9-6-20(15-26)7-10-28-11-8-20/h12-14H,2,4-11,15H2,1,3H3/b16-12+
InChIKeyJYTDNAKNCAMQQA-FOWTUZBSSA-N
XLogP2.69
TPSA70.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [2-[methyl-[1-[(E)-1-(methylideneamino)prop-1-en-2-yl]cyclopropyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone with MolForge

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Related Compounds

8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(1-pyrimidin-5-ylethylamino)pyrimidin-5-yl]methanone
CID 139580309
8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(1-phenylethylamino)pyrimidin-5-yl]methanone
CID 170310115
8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[(1S)-1-(2,4,6-trifluorophenyl)ethyl]amino]pyrimidin-5-yl]methanone
CID 170311691
(2-chloropyrimidin-5-yl)-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone
CID 134177581
8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone
CID 134177597
1-[2-(6-methylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 134689506
8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone
CID 134176867
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(dipropylamino)pyrimidin-5-yl]methanone
CID 109261574
(5-chloro-2-methylpyrimidin-4-yl)-(2-oxa-7-azaspiro[4.4]nonan-7-yl)methanone
CID 71971550
[2-(dimethylamino)pyrimidin-5-yl]-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 110159672
(2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)pyrrol-2-yl]butan-1-one
CID 164595799
[2-[[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]amino]pyrimidin-5-yl]-(2-oxa-7-azaspiro[4.4]nonan-7-yl)methanone
CID 167014228

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[1-[(E)-1-(methylideneamino)prop-1-en-2-yl]cyclopropyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone?
The IUPAC name of [2-[methyl-[1-[(E)-1-(methylideneamino)prop-1-en-2-yl]cyclopropyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone (CID 134177598) is [2-[methyl-[1-[(E)-1-(methylideneamino)prop-1-en-2-yl]cyclopropyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone.
What is the SMILES notation for [2-[methyl-[1-[(E)-1-(methylideneamino)prop-1-en-2-yl]cyclopropyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone?
The canonical SMILES for [2-[methyl-[1-[(E)-1-(methylideneamino)prop-1-en-2-yl]cyclopropyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone is C=N/C=C(\C)C1(N(C)c2ncc(C(=O)N3CCC4(CCOCC4)C3)cn2)CC1.
What is the InChIKey of [2-[methyl-[1-[(E)-1-(methylideneamino)prop-1-en-2-yl]cyclopropyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone?
The InChIKey is JYTDNAKNCAMQQA-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-16(12-22-2)21(4-5-21)25(3)19-23-13-17(14-24-19)18(27)26-9-6-20(15-26)7-10-28-11-8-20/h12-14H,2,4-11,15H2,1,3H3/b16-12+.
What are the key properties of [2-[methyl-[1-[(E)-1-(methylideneamino)prop-1-en-2-yl]cyclopropyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone?
[2-[methyl-[1-[(E)-1-(methylideneamino)prop-1-en-2-yl]cyclopropyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone has a molecular weight of 383.50 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[1-[(E)-1-(methylideneamino)prop-1-en-2-yl]cyclopropyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone is sourced from PubChem (CID 134177598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).