5-[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide

About 5-[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide

5-[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (PubChem CID 71498571) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 5-[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name	5-[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
PubChem CID	71498571
Molecular Formula	C21H20ClN5O2
Molecular Weight	409.88 g/mol
Exact Mass	409.13
IUPAC Name	5-[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
SMILES	Cc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#CC(C)(C)O)cc1C(N)=O
InChI	InChI=1S/C21H20ClN5O2/c1-11-4-5-13(22)8-14(11)18-15(19(23)28)9-16(26-18)17-12(6-7-21(2,3)29)10-25-20(24)27-17/h4-5,8-10,26,29H,1-3H3,(H2,23,28)(H2,24,25,27)
InChIKey	SGMSQZXIOWKROP-UHFFFAOYSA-N
XLogP	2.90
TPSA	130.91 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.88
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (CID 71498571) is 5-[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide is Cc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#CC(C)(C)O)cc1C(N)=O.

What is the InChIKey of 5-[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?

The InChIKey is SGMSQZXIOWKROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c1-11-4-5-13(22)8-14(11)18-15(19(23)28)9-16(26-18)17-12(6-7-21(2,3)29)10-25-20(24)27-17/h4-5,8-10,26,29H,1-3H3,(H2,23,28)(H2,24,25,27).

What are the key properties of 5-[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?

5-[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 409.88 g/mol, XLogP of 2.90, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 71498571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).