2-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H37N5O4 — CID 146654386

IUPAC2-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(CC(C)C)c(OC)c4)nn32)CC1
InChIInChI=1S/C27H37N5O4/c1-6-23(33)31-11-8-17(9-12-31)20-7-10-29-27-24(26(28)34)25(30-32(20)27)18-14-21(35-4)19(13-16(2)3)22(15-18)36-5/h6,14-17,20,29H,1,7-13H2,2-5H3,(H2,28,34)
InChIKeyDVKOAKSISKGQNW-UHFFFAOYSA-N
MW495.62 g/mol
LogP3.65
Rot. Bonds8

About 2-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146654386) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146654386
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC Name2-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(CC(C)C)c(OC)c4)nn32)CC1
InChIInChI=1S/C27H37N5O4/c1-6-23(33)31-11-8-17(9-12-31)20-7-10-29-27-24(26(28)34)25(30-32(20)27)18-14-21(35-4)19(13-16(2)3)22(15-18)36-5/h6,14-17,20,29H,1,7-13H2,2-5H3,(H2,28,34)
InChIKeyDVKOAKSISKGQNW-UHFFFAOYSA-N
XLogP3.65
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146654386) is 2-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(CC(C)C)c(OC)c4)nn32)CC1.
What is the InChIKey of 2-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DVKOAKSISKGQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-6-23(33)31-11-8-17(9-12-31)20-7-10-29-27-24(26(28)34)25(30-32(20)27)18-14-21(35-4)19(13-16(2)3)22(15-18)36-5/h6,14-17,20,29H,1,7-13H2,2-5H3,(H2,28,34).
What are the key properties of 2-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 495.62 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146654386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).