2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanol

C32H35N7O2 — CID 127035045

IUPAC2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanol
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCN(CCO)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C32H35N7O2/c1-21-20-41-30-8-7-26(16-28(21)30)29-17-31(37-23(3)36-29)35-22(2)24-5-4-6-25(15-24)27-18-33-32(34-19-27)39-11-9-38(10-12-39)13-14-40/h4-8,15-20,22,40H,9-14H2,1-3H3,(H,35,36,37)/t22-/m0/s1
InChIKeyWYYBYSVOBVEOFX-QFIPXVFZSA-N
MW549.68 g/mol
LogP5.25
Rot. Bonds8

About 2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanol

2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanol (PubChem CID 127035045) has the molecular formula C32H35N7O2 and a molecular weight of 549.68 g/mol. Its IUPAC name is 2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanol
PubChem CID127035045
Molecular FormulaC32H35N7O2
Molecular Weight549.68 g/mol
Exact Mass549.29
IUPAC Name2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanol
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCN(CCO)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C32H35N7O2/c1-21-20-41-30-8-7-26(16-28(21)30)29-17-31(37-23(3)36-29)35-22(2)24-5-4-6-25(15-24)27-18-33-32(34-19-27)39-11-9-38(10-12-39)13-14-40/h4-8,15-20,22,40H,9-14H2,1-3H3,(H,35,36,37)/t22-/m0/s1
InChIKeyWYYBYSVOBVEOFX-QFIPXVFZSA-N
XLogP5.25
TPSA103.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanol (CID 127035045) is 2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanol is Cc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCN(CCO)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of 2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanol?
The InChIKey is WYYBYSVOBVEOFX-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H35N7O2/c1-21-20-41-30-8-7-26(16-28(21)30)29-17-31(37-23(3)36-29)35-22(2)24-5-4-6-25(15-24)27-18-33-32(34-19-27)39-11-9-38(10-12-39)13-14-40/h4-8,15-20,22,40H,9-14H2,1-3H3,(H,35,36,37)/t22-/m0/s1.
What are the key properties of 2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanol?
2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanol has a molecular weight of 549.68 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 127035045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).