2-[[4-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-phenylethanol

C23H30N8O — CID 160622520

IUPAC2-[[4-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-phenylethanol
SMILESCN1CCN(c2nc(NC3=NCC(C4CC4)=C3)nc(NC(CO)c3ccccc3)n2)CC1
InChIInChI=1S/C23H30N8O/c1-30-9-11-31(12-10-30)23-28-21(25-19(15-32)17-5-3-2-4-6-17)27-22(29-23)26-20-13-18(14-24-20)16-7-8-16/h2-6,13,16,19,32H,7-12,14-15H2,1H3,(H2,24,25,26,27,28,29)
InChIKeySXGAHSJLGSRQAS-UHFFFAOYSA-N
MW434.55 g/mol
LogP1.93
Rot. Bonds7

About 2-[[4-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-phenylethanol

2-[[4-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-phenylethanol (PubChem CID 160622520) has the molecular formula C23H30N8O and a molecular weight of 434.55 g/mol. Its IUPAC name is 2-[[4-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name2-[[4-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-phenylethanol
PubChem CID160622520
Molecular FormulaC23H30N8O
Molecular Weight434.55 g/mol
Exact Mass434.25
IUPAC Name2-[[4-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-phenylethanol
SMILESCN1CCN(c2nc(NC3=NCC(C4CC4)=C3)nc(NC(CO)c3ccccc3)n2)CC1
InChIInChI=1S/C23H30N8O/c1-30-9-11-31(12-10-30)23-28-21(25-19(15-32)17-5-3-2-4-6-17)27-22(29-23)26-20-13-18(14-24-20)16-7-8-16/h2-6,13,16,19,32H,7-12,14-15H2,1H3,(H2,24,25,26,27,28,29)
InChIKeySXGAHSJLGSRQAS-UHFFFAOYSA-N
XLogP1.93
TPSA101.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-phenylethanol?
The IUPAC name of 2-[[4-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-phenylethanol (CID 160622520) is 2-[[4-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-phenylethanol.
What is the SMILES notation for 2-[[4-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-phenylethanol?
The canonical SMILES for 2-[[4-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-phenylethanol is CN1CCN(c2nc(NC3=NCC(C4CC4)=C3)nc(NC(CO)c3ccccc3)n2)CC1.
What is the InChIKey of 2-[[4-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-phenylethanol?
The InChIKey is SXGAHSJLGSRQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O/c1-30-9-11-31(12-10-30)23-28-21(25-19(15-32)17-5-3-2-4-6-17)27-22(29-23)26-20-13-18(14-24-20)16-7-8-16/h2-6,13,16,19,32H,7-12,14-15H2,1H3,(H2,24,25,26,27,28,29).
What are the key properties of 2-[[4-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-phenylethanol?
2-[[4-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-phenylethanol has a molecular weight of 434.55 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-phenylethanol is sourced from PubChem (CID 160622520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).