N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide

C27H28N4O3 — CID 6619702

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCc1nc2cc(-c3ccccc3)nn2c(C)c1CCC(=O)NC(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H28N4O3/c1-17(21-9-11-24-25(15-21)34-14-13-33-24)29-27(32)12-10-22-18(2)28-26-16-23(30-31(26)19(22)3)20-7-5-4-6-8-20/h4-9,11,15-17H,10,12-14H2,1-3H3,(H,29,32)
InChIKeyQJRJALKHFAQFCC-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.59
Rot. Bonds6

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide (PubChem CID 6619702) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
PubChem CID6619702
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCc1nc2cc(-c3ccccc3)nn2c(C)c1CCC(=O)NC(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H28N4O3/c1-17(21-9-11-24-25(15-21)34-14-13-33-24)29-27(32)12-10-22-18(2)28-26-16-23(30-31(26)19(22)3)20-7-5-4-6-8-20/h4-9,11,15-17H,10,12-14H2,1-3H3,(H,29,32)
InChIKeyQJRJALKHFAQFCC-UHFFFAOYSA-N
XLogP4.59
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide (CID 6619702) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide is Cc1nc2cc(-c3ccccc3)nn2c(C)c1CCC(=O)NC(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide?
The InChIKey is QJRJALKHFAQFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-17(21-9-11-24-25(15-21)34-14-13-33-24)29-27(32)12-10-22-18(2)28-26-16-23(30-31(26)19(22)3)20-7-5-4-6-8-20/h4-9,11,15-17H,10,12-14H2,1-3H3,(H,29,32).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide has a molecular weight of 456.55 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 6619702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).