7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-(2-phenylmethoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

C30H35N9O3 — CID 155272552

IUPAC7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-(2-phenylmethoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILESCN(CCN1CCN(c2ccc(OCCOCc3ccccc3)cc2)CC1)c1cc2nc(-c3ncco3)nn2c(N)n1
InChIInChI=1S/C30H35N9O3/c1-36(26-21-27-33-28(29-32-11-18-42-29)35-39(27)30(31)34-26)12-13-37-14-16-38(17-15-37)24-7-9-25(10-8-24)41-20-19-40-22-23-5-3-2-4-6-23/h2-11,18,21H,12-17,19-20,22H2,1H3,(H2,31,34)
InChIKeyICUOMDMOLPEWAN-UHFFFAOYSA-N
MW569.67 g/mol
LogP3.22
Rot. Bonds12

About 7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-(2-phenylmethoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-(2-phenylmethoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (PubChem CID 155272552) has the molecular formula C30H35N9O3 and a molecular weight of 569.67 g/mol. Its IUPAC name is 7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-(2-phenylmethoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-(2-phenylmethoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
PubChem CID155272552
Molecular FormulaC30H35N9O3
Molecular Weight569.67 g/mol
Exact Mass569.29
IUPAC Name7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-(2-phenylmethoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILESCN(CCN1CCN(c2ccc(OCCOCc3ccccc3)cc2)CC1)c1cc2nc(-c3ncco3)nn2c(N)n1
InChIInChI=1S/C30H35N9O3/c1-36(26-21-27-33-28(29-32-11-18-42-29)35-39(27)30(31)34-26)12-13-37-14-16-38(17-15-37)24-7-9-25(10-8-24)41-20-19-40-22-23-5-3-2-4-6-23/h2-11,18,21H,12-17,19-20,22H2,1H3,(H2,31,34)
InChIKeyICUOMDMOLPEWAN-UHFFFAOYSA-N
XLogP3.22
TPSA123.31 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.67
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-(2-phenylmethoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The IUPAC name of 7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-(2-phenylmethoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (CID 155272552) is 7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-(2-phenylmethoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.
What is the SMILES notation for 7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-(2-phenylmethoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The canonical SMILES for 7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-(2-phenylmethoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is CN(CCN1CCN(c2ccc(OCCOCc3ccccc3)cc2)CC1)c1cc2nc(-c3ncco3)nn2c(N)n1.
What is the InChIKey of 7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-(2-phenylmethoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The InChIKey is ICUOMDMOLPEWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9O3/c1-36(26-21-27-33-28(29-32-11-18-42-29)35-39(27)30(31)34-26)12-13-37-14-16-38(17-15-37)24-7-9-25(10-8-24)41-20-19-40-22-23-5-3-2-4-6-23/h2-11,18,21H,12-17,19-20,22H2,1H3,(H2,31,34).
What are the key properties of 7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-(2-phenylmethoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-(2-phenylmethoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine has a molecular weight of 569.67 g/mol, XLogP of 3.22, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-(2-phenylmethoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is sourced from PubChem (CID 155272552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).