5-(4,4-diethoxypiperidin-1-yl)-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine

C19H29N7O2 — CID 10572295

IUPAC5-(4,4-diethoxypiperidin-1-yl)-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESC=CCNc1nc(N2CCC(OCC)(OCC)CC2)nc2c1nnn2CC=C
InChIInChI=1S/C19H29N7O2/c1-5-11-20-16-15-17(26(12-6-2)24-23-15)22-18(21-16)25-13-9-19(10-14-25,27-7-3)28-8-4/h5-6H,1-2,7-14H2,3-4H3,(H,20,21,22)
InChIKeyKYAOBMXYFGXZFB-UHFFFAOYSA-N
MW387.49 g/mol
LogP2.37
Rot. Bonds10

About 5-(4,4-diethoxypiperidin-1-yl)-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine

5-(4,4-diethoxypiperidin-1-yl)-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 10572295) has the molecular formula C19H29N7O2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 5-(4,4-diethoxypiperidin-1-yl)-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(4,4-diethoxypiperidin-1-yl)-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID10572295
Molecular FormulaC19H29N7O2
Molecular Weight387.49 g/mol
Exact Mass387.24
IUPAC Name5-(4,4-diethoxypiperidin-1-yl)-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESC=CCNc1nc(N2CCC(OCC)(OCC)CC2)nc2c1nnn2CC=C
InChIInChI=1S/C19H29N7O2/c1-5-11-20-16-15-17(26(12-6-2)24-23-15)22-18(21-16)25-13-9-19(10-14-25,27-7-3)28-8-4/h5-6H,1-2,7-14H2,3-4H3,(H,20,21,22)
InChIKeyKYAOBMXYFGXZFB-UHFFFAOYSA-N
XLogP2.37
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine
CID 10824613
3-benzyl-5-propan-2-yl-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine
CID 3231161
5,6-dimethyl-N-prop-2-enyl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 134712799
5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine
CID 3228185
N,9-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]purin-6-amine
CID 10505733
2-[4-[6,11-dihydrobenzo[c][1]benzoxepin-11-yl(methyl)amino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine
CID 54098309
[4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 23907939
4-(4,4-diethoxypiperidin-1-yl)phenol
CID 69481596
6-morpholin-4-yl-2-N-propan-2-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
CID 6488389
2-chloro-N,9-bis(prop-2-enyl)purin-6-amine
CID 10490871
N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide
CID 23963114
5-ethyl-3-[(4-fluorophenyl)methyl]-N-(2-prop-2-enoxyethyl)triazolo[4,5-d]pyrimidin-7-amine
CID 126468647

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-diethoxypiperidin-1-yl)-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-(4,4-diethoxypiperidin-1-yl)-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine (CID 10572295) is 5-(4,4-diethoxypiperidin-1-yl)-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-(4,4-diethoxypiperidin-1-yl)-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-(4,4-diethoxypiperidin-1-yl)-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine is C=CCNc1nc(N2CCC(OCC)(OCC)CC2)nc2c1nnn2CC=C.
What is the InChIKey of 5-(4,4-diethoxypiperidin-1-yl)-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is KYAOBMXYFGXZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O2/c1-5-11-20-16-15-17(26(12-6-2)24-23-15)22-18(21-16)25-13-9-19(10-14-25,27-7-3)28-8-4/h5-6H,1-2,7-14H2,3-4H3,(H,20,21,22).
What are the key properties of 5-(4,4-diethoxypiperidin-1-yl)-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine?
5-(4,4-diethoxypiperidin-1-yl)-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 387.49 g/mol, XLogP of 2.37, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-diethoxypiperidin-1-yl)-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 10572295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).