4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine

C23H25N7O2 — CID 42602949

IUPAC4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(CCc2cc(Nc3ccnc(NCc4ccccn4)n3)n[nH]2)cc(OC)c1
InChIInChI=1S/C23H25N7O2/c1-31-19-11-16(12-20(14-19)32-2)6-7-17-13-22(30-29-17)27-21-8-10-25-23(28-21)26-15-18-5-3-4-9-24-18/h3-5,8-14H,6-7,15H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyOGJAKSRIKBDGTD-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.75
Rot. Bonds10

About 4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine

4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 42602949) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID42602949
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(CCc2cc(Nc3ccnc(NCc4ccccn4)n3)n[nH]2)cc(OC)c1
InChIInChI=1S/C23H25N7O2/c1-31-19-11-16(12-20(14-19)32-2)6-7-17-13-22(30-29-17)27-21-8-10-25-23(28-21)26-15-18-5-3-4-9-24-18/h3-5,8-14H,6-7,15H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyOGJAKSRIKBDGTD-UHFFFAOYSA-N
XLogP3.75
TPSA109.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine (CID 42602949) is 4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine is COc1cc(CCc2cc(Nc3ccnc(NCc4ccccn4)n3)n[nH]2)cc(OC)c1.
What is the InChIKey of 4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is OGJAKSRIKBDGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-31-19-11-16(12-20(14-19)32-2)6-7-17-13-22(30-29-17)27-21-8-10-25-23(28-21)26-15-18-5-3-4-9-24-18/h3-5,8-14H,6-7,15H2,1-2H3,(H3,25,26,27,28,29,30).
What are the key properties of 4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine?
4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 431.50 g/mol, XLogP of 3.75, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 42602949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).