2-[4-(cyclopropylmethoxy)cyclohexa-1,3-dien-1-yl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H29N5O3 — CID 159200475

IUPAC2-[4-(cyclopropylmethoxy)cyclohexa-1,3-dien-1-yl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(C3=CC=C(OCC4CC4)CC3)nn21
InChIInChI=1S/C26H29N5O3/c1-2-22(32)29-20-6-4-3-5-19(20)21-13-14-28-26-23(25(27)33)24(30-31(21)26)17-9-11-18(12-10-17)34-15-16-7-8-16/h2-6,9,11,16,21,28H,1,7-8,10,12-15H2,(H2,27,33)(H,29,32)
InChIKeyKPFHKFMCJKKAMX-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.00
Rot. Bonds8

About 2-[4-(cyclopropylmethoxy)cyclohexa-1,3-dien-1-yl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-[4-(cyclopropylmethoxy)cyclohexa-1,3-dien-1-yl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 159200475) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethoxy)cyclohexa-1,3-dien-1-yl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(cyclopropylmethoxy)cyclohexa-1,3-dien-1-yl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID159200475
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name2-[4-(cyclopropylmethoxy)cyclohexa-1,3-dien-1-yl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(C3=CC=C(OCC4CC4)CC3)nn21
InChIInChI=1S/C26H29N5O3/c1-2-22(32)29-20-6-4-3-5-19(20)21-13-14-28-26-23(25(27)33)24(30-31(21)26)17-9-11-18(12-10-17)34-15-16-7-8-16/h2-6,9,11,16,21,28H,1,7-8,10,12-15H2,(H2,27,33)(H,29,32)
InChIKeyKPFHKFMCJKKAMX-UHFFFAOYSA-N
XLogP4.00
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[4-(cyclopropylmethoxy)cyclohexa-1,3-dien-1-yl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-[4-(cyclopropylmethoxy)cyclohexa-1,3-dien-1-yl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 159200475) is 2-[4-(cyclopropylmethoxy)cyclohexa-1,3-dien-1-yl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-[4-(cyclopropylmethoxy)cyclohexa-1,3-dien-1-yl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-[4-(cyclopropylmethoxy)cyclohexa-1,3-dien-1-yl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(C3=CC=C(OCC4CC4)CC3)nn21.
What is the InChIKey of 2-[4-(cyclopropylmethoxy)cyclohexa-1,3-dien-1-yl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KPFHKFMCJKKAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-2-22(32)29-20-6-4-3-5-19(20)21-13-14-28-26-23(25(27)33)24(30-31(21)26)17-9-11-18(12-10-17)34-15-16-7-8-16/h2-6,9,11,16,21,28H,1,7-8,10,12-15H2,(H2,27,33)(H,29,32).
What are the key properties of 2-[4-(cyclopropylmethoxy)cyclohexa-1,3-dien-1-yl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-[4-(cyclopropylmethoxy)cyclohexa-1,3-dien-1-yl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylmethoxy)cyclohexa-1,3-dien-1-yl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 159200475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).