3-heptan-2-yl-N-(4-morpholin-4-ylphenyl)triazolo[4,5-d]pyrimidin-5-amine

C21H29N7O — CID 71049008

IUPAC3-heptan-2-yl-N-(4-morpholin-4-ylphenyl)triazolo[4,5-d]pyrimidin-5-amine
SMILESCCCCCC(C)n1nnc2cnc(Nc3ccc(N4CCOCC4)cc3)nc21
InChIInChI=1S/C21H29N7O/c1-3-4-5-6-16(2)28-20-19(25-26-28)15-22-21(24-20)23-17-7-9-18(10-8-17)27-11-13-29-14-12-27/h7-10,15-16H,3-6,11-14H2,1-2H3,(H,22,23,24)
InChIKeyVBKJQLFUZKEMCB-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.94
Rot. Bonds8

About 3-heptan-2-yl-N-(4-morpholin-4-ylphenyl)triazolo[4,5-d]pyrimidin-5-amine

3-heptan-2-yl-N-(4-morpholin-4-ylphenyl)triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 71049008) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-heptan-2-yl-N-(4-morpholin-4-ylphenyl)triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name3-heptan-2-yl-N-(4-morpholin-4-ylphenyl)triazolo[4,5-d]pyrimidin-5-amine
PubChem CID71049008
Molecular FormulaC21H29N7O
Molecular Weight395.51 g/mol
Exact Mass395.24
IUPAC Name3-heptan-2-yl-N-(4-morpholin-4-ylphenyl)triazolo[4,5-d]pyrimidin-5-amine
SMILESCCCCCC(C)n1nnc2cnc(Nc3ccc(N4CCOCC4)cc3)nc21
InChIInChI=1S/C21H29N7O/c1-3-4-5-6-16(2)28-20-19(25-26-28)15-22-21(24-20)23-17-7-9-18(10-8-17)27-11-13-29-14-12-27/h7-10,15-16H,3-6,11-14H2,1-2H3,(H,22,23,24)
InChIKeyVBKJQLFUZKEMCB-UHFFFAOYSA-N
XLogP3.94
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-(4-morpholin-4-ylanilino)-8-propyl-7H-pteridin-6-one
CID 129212841
4-methyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 123331778
methyl 2-[[5-(aminomethyl)-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propanoate
CID 118626972
4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4,5-triamine
CID 58786809
CID 89175679
CID 89175679
2-N-(4-morpholin-4-ylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 70648277
2-N,6-N-bis(4-morpholin-4-ylphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 117079543
(6aR)-5-methyl-2-(4-morpholin-4-ylanilino)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
CID 118687440
N-butyl-4-morpholin-4-ylaniline
CID 28675754
6-ethynyl-7-methoxy-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine
CID 25018564
1-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]pyrrole-2,5-diol
CID 91392705
1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide
CID 175051418

Frequently Asked Questions

What is the IUPAC name of 3-heptan-2-yl-N-(4-morpholin-4-ylphenyl)triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 3-heptan-2-yl-N-(4-morpholin-4-ylphenyl)triazolo[4,5-d]pyrimidin-5-amine (CID 71049008) is 3-heptan-2-yl-N-(4-morpholin-4-ylphenyl)triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 3-heptan-2-yl-N-(4-morpholin-4-ylphenyl)triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 3-heptan-2-yl-N-(4-morpholin-4-ylphenyl)triazolo[4,5-d]pyrimidin-5-amine is CCCCCC(C)n1nnc2cnc(Nc3ccc(N4CCOCC4)cc3)nc21.
What is the InChIKey of 3-heptan-2-yl-N-(4-morpholin-4-ylphenyl)triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is VBKJQLFUZKEMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O/c1-3-4-5-6-16(2)28-20-19(25-26-28)15-22-21(24-20)23-17-7-9-18(10-8-17)27-11-13-29-14-12-27/h7-10,15-16H,3-6,11-14H2,1-2H3,(H,22,23,24).
What are the key properties of 3-heptan-2-yl-N-(4-morpholin-4-ylphenyl)triazolo[4,5-d]pyrimidin-5-amine?
3-heptan-2-yl-N-(4-morpholin-4-ylphenyl)triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 395.51 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-2-yl-N-(4-morpholin-4-ylphenyl)triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 71049008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).