1-[5-[3-[(1S)-1-[[6-(2,3-diethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]pyrrolidin-3-ol

C33H36N6O2 — CID 175169681

IUPAC1-[5-[3-[(1S)-1-[[6-(2,3-diethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]pyrrolidin-3-ol
SMILESCCc1oc2ccc(-c3cc(N[C@@H](C)c4cccc(-c5cnc(N6CCC(O)C6)nc5)c4)nc(C)n3)cc2c1CC
InChIInChI=1S/C33H36N6O2/c1-5-27-28-15-24(10-11-31(28)41-30(27)6-2)29-16-32(38-21(4)37-29)36-20(3)22-8-7-9-23(14-22)25-17-34-33(35-18-25)39-13-12-26(40)19-39/h7-11,14-18,20,26,40H,5-6,12-13,19H2,1-4H3,(H,36,37,38)/t20-,26?/m0/s1
InChIKeySCIYLZFJUTTXPK-DQUNLGLBSA-N
MW548.69 g/mol
LogP6.52
Rot. Bonds8

About 1-[5-[3-[(1S)-1-[[6-(2,3-diethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]pyrrolidin-3-ol

1-[5-[3-[(1S)-1-[[6-(2,3-diethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]pyrrolidin-3-ol (PubChem CID 175169681) has the molecular formula C33H36N6O2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 1-[5-[3-[(1S)-1-[[6-(2,3-diethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[5-[3-[(1S)-1-[[6-(2,3-diethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]pyrrolidin-3-ol
PubChem CID175169681
Molecular FormulaC33H36N6O2
Molecular Weight548.69 g/mol
Exact Mass548.29
IUPAC Name1-[5-[3-[(1S)-1-[[6-(2,3-diethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]pyrrolidin-3-ol
SMILESCCc1oc2ccc(-c3cc(N[C@@H](C)c4cccc(-c5cnc(N6CCC(O)C6)nc5)c4)nc(C)n3)cc2c1CC
InChIInChI=1S/C33H36N6O2/c1-5-27-28-15-24(10-11-31(28)41-30(27)6-2)29-16-32(38-21(4)37-29)36-20(3)22-8-7-9-23(14-22)25-17-34-33(35-18-25)39-13-12-26(40)19-39/h7-11,14-18,20,26,40H,5-6,12-13,19H2,1-4H3,(H,36,37,38)/t20-,26?/m0/s1
InChIKeySCIYLZFJUTTXPK-DQUNLGLBSA-N
XLogP6.52
TPSA100.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[5-[3-[(1S)-1-[[6-(2,3-diethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[(1S)-1-[[6-(2,3-diethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]pyrrolidin-3-ol?
The IUPAC name of 1-[5-[3-[(1S)-1-[[6-(2,3-diethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]pyrrolidin-3-ol (CID 175169681) is 1-[5-[3-[(1S)-1-[[6-(2,3-diethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[5-[3-[(1S)-1-[[6-(2,3-diethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]pyrrolidin-3-ol?
The canonical SMILES for 1-[5-[3-[(1S)-1-[[6-(2,3-diethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]pyrrolidin-3-ol is CCc1oc2ccc(-c3cc(N[C@@H](C)c4cccc(-c5cnc(N6CCC(O)C6)nc5)c4)nc(C)n3)cc2c1CC.
What is the InChIKey of 1-[5-[3-[(1S)-1-[[6-(2,3-diethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]pyrrolidin-3-ol?
The InChIKey is SCIYLZFJUTTXPK-DQUNLGLBSA-N. The full InChI is InChI=1S/C33H36N6O2/c1-5-27-28-15-24(10-11-31(28)41-30(27)6-2)29-16-32(38-21(4)37-29)36-20(3)22-8-7-9-23(14-22)25-17-34-33(35-18-25)39-13-12-26(40)19-39/h7-11,14-18,20,26,40H,5-6,12-13,19H2,1-4H3,(H,36,37,38)/t20-,26?/m0/s1.
What are the key properties of 1-[5-[3-[(1S)-1-[[6-(2,3-diethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]pyrrolidin-3-ol?
1-[5-[3-[(1S)-1-[[6-(2,3-diethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]pyrrolidin-3-ol has a molecular weight of 548.69 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[(1S)-1-[[6-(2,3-diethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 175169681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).