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

C25H27ClN6O2 — CID 71498545

IUPAC5-[2-amino-5-[3-(1-methylpiperidin-4-yl)oxyprop-1-ynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#CCOC2CCN(C)CC2)cc1C(N)=O
InChIInChI=1S/C25H27ClN6O2/c1-15-5-6-17(26)12-19(15)23-20(24(27)33)13-21(30-23)22-16(14-29-25(28)31-22)4-3-11-34-18-7-9-32(2)10-8-18/h5-6,12-14,18,30H,7-11H2,1-2H3,(H2,27,33)(H2,28,29,31)
InChIKeyHDGKCIGPLBBRIV-UHFFFAOYSA-N
MW478.98 g/mol
LogP3.24
Rot. Bonds5

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

5-[2-amino-5-[3-(1-methylpiperidin-4-yl)oxyprop-1-ynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (PubChem CID 71498545) has the molecular formula C25H27ClN6O2 and a molecular weight of 478.98 g/mol. Its IUPAC name is 5-[2-amino-5-[3-(1-methylpiperidin-4-yl)oxyprop-1-ynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-amino-5-[3-(1-methylpiperidin-4-yl)oxyprop-1-ynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
PubChem CID71498545
Molecular FormulaC25H27ClN6O2
Molecular Weight478.98 g/mol
Exact Mass478.19
IUPAC Name5-[2-amino-5-[3-(1-methylpiperidin-4-yl)oxyprop-1-ynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#CCOC2CCN(C)CC2)cc1C(N)=O
InChIInChI=1S/C25H27ClN6O2/c1-15-5-6-17(26)12-19(15)23-20(24(27)33)13-21(30-23)22-16(14-29-25(28)31-22)4-3-11-34-18-7-9-32(2)10-8-18/h5-6,12-14,18,30H,7-11H2,1-2H3,(H2,27,33)(H2,28,29,31)
InChIKeyHDGKCIGPLBBRIV-UHFFFAOYSA-N
XLogP3.24
TPSA123.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-[3-(1-methylpiperidin-4-yl)oxyprop-1-ynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[2-amino-5-[3-(1-methylpiperidin-4-yl)oxyprop-1-ynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (CID 71498545) is 5-[2-amino-5-[3-(1-methylpiperidin-4-yl)oxyprop-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-(1-methylpiperidin-4-yl)oxyprop-1-ynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[2-amino-5-[3-(1-methylpiperidin-4-yl)oxyprop-1-ynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide is Cc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2C#CCOC2CCN(C)CC2)cc1C(N)=O.
What is the InChIKey of 5-[2-amino-5-[3-(1-methylpiperidin-4-yl)oxyprop-1-ynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
The InChIKey is HDGKCIGPLBBRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O2/c1-15-5-6-17(26)12-19(15)23-20(24(27)33)13-21(30-23)22-16(14-29-25(28)31-22)4-3-11-34-18-7-9-32(2)10-8-18/h5-6,12-14,18,30H,7-11H2,1-2H3,(H2,27,33)(H2,28,29,31).
What are the key properties of 5-[2-amino-5-[3-(1-methylpiperidin-4-yl)oxyprop-1-ynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
5-[2-amino-5-[3-(1-methylpiperidin-4-yl)oxyprop-1-ynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 478.98 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-5-[3-(1-methylpiperidin-4-yl)oxyprop-1-ynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 71498545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).