N-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylpropanamide

C22H29N5O3 — CID 118737302

IUPACN-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylpropanamide
SMILESCOc1ccc(-c2c(C)nn3c(NCCNC(=O)C(C)C)cc(C)nc23)cc1OC
InChIInChI=1S/C22H29N5O3/c1-13(2)22(28)24-10-9-23-19-11-14(3)25-21-20(15(4)26-27(19)21)16-7-8-17(29-5)18(12-16)30-6/h7-8,11-13,23H,9-10H2,1-6H3,(H,24,28)
InChIKeyDNJZVYYJYOBRHR-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.21
Rot. Bonds8

About N-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylpropanamide

N-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylpropanamide (PubChem CID 118737302) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylpropanamide
PubChem CID118737302
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC NameN-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylpropanamide
SMILESCOc1ccc(-c2c(C)nn3c(NCCNC(=O)C(C)C)cc(C)nc23)cc1OC
InChIInChI=1S/C22H29N5O3/c1-13(2)22(28)24-10-9-23-19-11-14(3)25-21-20(15(4)26-27(19)21)16-7-8-17(29-5)18(12-16)30-6/h7-8,11-13,23H,9-10H2,1-6H3,(H,24,28)
InChIKeyDNJZVYYJYOBRHR-UHFFFAOYSA-N
XLogP3.21
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylpropanamide (CID 118737302) is N-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylpropanamide is COc1ccc(-c2c(C)nn3c(NCCNC(=O)C(C)C)cc(C)nc23)cc1OC.
What is the InChIKey of N-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylpropanamide?
The InChIKey is DNJZVYYJYOBRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-13(2)22(28)24-10-9-23-19-11-14(3)25-21-20(15(4)26-27(19)21)16-7-8-17(29-5)18(12-16)30-6/h7-8,11-13,23H,9-10H2,1-6H3,(H,24,28).
What are the key properties of N-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylpropanamide?
N-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylpropanamide has a molecular weight of 411.51 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 118737302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).