5-[2-amino-5-[3-(azetidin-3-ylmethylamino)phenyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide

C26H26ClN7O — CID 71243782

IUPAC5-[2-amino-5-[3-(azetidin-3-ylmethylamino)phenyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2-c2cccc(NCC3CNC3)c2)cc1C(N)=O
InChIInChI=1S/C26H26ClN7O/c1-14-5-6-17(27)8-19(14)23-20(25(28)35)9-22(33-23)24-21(13-32-26(29)34-24)16-3-2-4-18(7-16)31-12-15-10-30-11-15/h2-9,13,15,30-31,33H,10-12H2,1H3,(H2,28,35)(H2,29,32,34)
InChIKeyHYTVHXLUGNXFHZ-UHFFFAOYSA-N
MW488.00 g/mol
LogP4.08
Rot. Bonds7

About 5-[2-amino-5-[3-(azetidin-3-ylmethylamino)phenyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide

5-[2-amino-5-[3-(azetidin-3-ylmethylamino)phenyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (PubChem CID 71243782) has the molecular formula C26H26ClN7O and a molecular weight of 488.00 g/mol. Its IUPAC name is 5-[2-amino-5-[3-(azetidin-3-ylmethylamino)phenyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-amino-5-[3-(azetidin-3-ylmethylamino)phenyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
PubChem CID71243782
Molecular FormulaC26H26ClN7O
Molecular Weight488.00 g/mol
Exact Mass487.19
IUPAC Name5-[2-amino-5-[3-(azetidin-3-ylmethylamino)phenyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
SMILESCc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2-c2cccc(NCC3CNC3)c2)cc1C(N)=O
InChIInChI=1S/C26H26ClN7O/c1-14-5-6-17(27)8-19(14)23-20(25(28)35)9-22(33-23)24-21(13-32-26(29)34-24)16-3-2-4-18(7-16)31-12-15-10-30-11-15/h2-9,13,15,30-31,33H,10-12H2,1H3,(H2,28,35)(H2,29,32,34)
InChIKeyHYTVHXLUGNXFHZ-UHFFFAOYSA-N
XLogP4.08
TPSA134.74 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.00
LogP ≤ 54.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-[3-(azetidin-3-ylmethylamino)phenyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[2-amino-5-[3-(azetidin-3-ylmethylamino)phenyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide (CID 71243782) is 5-[2-amino-5-[3-(azetidin-3-ylmethylamino)phenyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-amino-5-[3-(azetidin-3-ylmethylamino)phenyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[2-amino-5-[3-(azetidin-3-ylmethylamino)phenyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide is Cc1ccc(Cl)cc1-c1[nH]c(-c2nc(N)ncc2-c2cccc(NCC3CNC3)c2)cc1C(N)=O.
What is the InChIKey of 5-[2-amino-5-[3-(azetidin-3-ylmethylamino)phenyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
The InChIKey is HYTVHXLUGNXFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O/c1-14-5-6-17(27)8-19(14)23-20(25(28)35)9-22(33-23)24-21(13-32-26(29)34-24)16-3-2-4-18(7-16)31-12-15-10-30-11-15/h2-9,13,15,30-31,33H,10-12H2,1H3,(H2,28,35)(H2,29,32,34).
What are the key properties of 5-[2-amino-5-[3-(azetidin-3-ylmethylamino)phenyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide?
5-[2-amino-5-[3-(azetidin-3-ylmethylamino)phenyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 488.00 g/mol, XLogP of 4.08, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-5-[3-(azetidin-3-ylmethylamino)phenyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 71243782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).