(E,4E)-4-chloro-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(7H-purin-6-ylamino)but-2-enal

C18H20ClN7O2 — CID 139387421

IUPAC(E,4E)-4-chloro-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(7H-purin-6-ylamino)but-2-enal
SMILESCN1/C(=C(Cl)\C=C(/C=O)Nc2ncnc3nc[nH]c23)C(=O)NC12CCCCC2
InChIInChI=1S/C18H20ClN7O2/c1-26-14(17(28)25-18(26)5-3-2-4-6-18)12(19)7-11(8-27)24-16-13-15(21-9-20-13)22-10-23-16/h7-10H,2-6H2,1H3,(H,25,28)(H2,20,21,22,23,24)/b11-7+,14-12+
InChIKeyGHNQOVJBCQWMEQ-OXDGOREKSA-N
MW401.86 g/mol
LogP2.02
Rot. Bonds4

About (E,4E)-4-chloro-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(7H-purin-6-ylamino)but-2-enal

(E,4E)-4-chloro-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(7H-purin-6-ylamino)but-2-enal (PubChem CID 139387421) has the molecular formula C18H20ClN7O2 and a molecular weight of 401.86 g/mol. Its IUPAC name is (E,4E)-4-chloro-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(7H-purin-6-ylamino)but-2-enal.

Molecular Properties

Compound Name(E,4E)-4-chloro-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(7H-purin-6-ylamino)but-2-enal
PubChem CID139387421
Molecular FormulaC18H20ClN7O2
Molecular Weight401.86 g/mol
Exact Mass401.14
IUPAC Name(E,4E)-4-chloro-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(7H-purin-6-ylamino)but-2-enal
SMILESCN1/C(=C(Cl)\C=C(/C=O)Nc2ncnc3nc[nH]c23)C(=O)NC12CCCCC2
InChIInChI=1S/C18H20ClN7O2/c1-26-14(17(28)25-18(26)5-3-2-4-6-18)12(19)7-11(8-27)24-16-13-15(21-9-20-13)22-10-23-16/h7-10H,2-6H2,1H3,(H,25,28)(H2,20,21,22,23,24)/b11-7+,14-12+
InChIKeyGHNQOVJBCQWMEQ-OXDGOREKSA-N
XLogP2.02
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.86
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,4Z)-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(thieno[2,3-d]pyrimidin-4-ylamino)pent-2-enal
CID 135259093
1-(7H-purin-6-ylamino)cyclohexane-1-carboxylic acid
CID 61290655
(2S)-2-chloro-N-(7H-purin-6-yl)propanamide
CID 41214843
N-[(1-methylcyclohexyl)methyl]-7H-purin-6-amine
CID 103753762
2-methyl-N-(7H-purin-6-yl)prop-2-enamide
CID 142419518
N-(2-amino-4-pyridinyl)-N'-[(1Z)-1-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)ethyl]-2-oxoethanimidamide
CID 139387615
[1-[(7H-purin-6-ylamino)methyl]cyclopentyl]methanol
CID 113294054
N-(7H-purin-6-yl)hydroxylamine
CID 21876
2-[1-[methyl(7H-purin-6-yl)amino]cyclohexyl]acetic acid
CID 65242733
N-ethynyl-7H-purin-6-amine
CID 149150295
N-(trideuteriomethyl)-7H-purin-6-amine
CID 169443443
N-[(1R,2R)-2-methylcyclopropyl]-7H-purin-6-amine
CID 131020883

Frequently Asked Questions

What is the IUPAC name of (E,4E)-4-chloro-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(7H-purin-6-ylamino)but-2-enal?
The IUPAC name of (E,4E)-4-chloro-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(7H-purin-6-ylamino)but-2-enal (CID 139387421) is (E,4E)-4-chloro-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(7H-purin-6-ylamino)but-2-enal.
What is the SMILES notation for (E,4E)-4-chloro-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(7H-purin-6-ylamino)but-2-enal?
The canonical SMILES for (E,4E)-4-chloro-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(7H-purin-6-ylamino)but-2-enal is CN1/C(=C(Cl)\C=C(/C=O)Nc2ncnc3nc[nH]c23)C(=O)NC12CCCCC2.
What is the InChIKey of (E,4E)-4-chloro-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(7H-purin-6-ylamino)but-2-enal?
The InChIKey is GHNQOVJBCQWMEQ-OXDGOREKSA-N. The full InChI is InChI=1S/C18H20ClN7O2/c1-26-14(17(28)25-18(26)5-3-2-4-6-18)12(19)7-11(8-27)24-16-13-15(21-9-20-13)22-10-23-16/h7-10H,2-6H2,1H3,(H,25,28)(H2,20,21,22,23,24)/b11-7+,14-12+.
What are the key properties of (E,4E)-4-chloro-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(7H-purin-6-ylamino)but-2-enal?
(E,4E)-4-chloro-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(7H-purin-6-ylamino)but-2-enal has a molecular weight of 401.86 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-4-chloro-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(7H-purin-6-ylamino)but-2-enal is sourced from PubChem (CID 139387421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).