2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol

C26H31ClN4O — CID 58199550

IUPAC2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1)C1CCNC1
InChIInChI=1S/C26H31ClN4O/c1-2-31(22-11-13-28-17-22)18-20-6-3-7-21(15-20)24-12-14-29-26(30-24)8-4-5-19-9-10-25(32)23(27)16-19/h3,6-7,9-10,12,14-16,22,28,32H,2,4-5,8,11,13,17-18H2,1H3
InChIKeyCGVYAMUNLOECCU-UHFFFAOYSA-N
MW451.01 g/mol
LogP4.86
Rot. Bonds9

About 2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol

2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 58199550) has the molecular formula C26H31ClN4O and a molecular weight of 451.01 g/mol. Its IUPAC name is 2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID58199550
Molecular FormulaC26H31ClN4O
Molecular Weight451.01 g/mol
Exact Mass450.22
IUPAC Name2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1)C1CCNC1
InChIInChI=1S/C26H31ClN4O/c1-2-31(22-11-13-28-17-22)18-20-6-3-7-21(15-20)24-12-14-29-26(30-24)8-4-5-19-9-10-25(32)23(27)16-19/h3,6-7,9-10,12,14-16,22,28,32H,2,4-5,8,11,13,17-18H2,1H3
InChIKeyCGVYAMUNLOECCU-UHFFFAOYSA-N
XLogP4.86
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.01
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (CID 58199550) is 2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1)C1CCNC1.
What is the InChIKey of 2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is CGVYAMUNLOECCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O/c1-2-31(22-11-13-28-17-22)18-20-6-3-7-21(15-20)24-12-14-29-26(30-24)8-4-5-19-9-10-25(32)23(27)16-19/h3,6-7,9-10,12,14-16,22,28,32H,2,4-5,8,11,13,17-18H2,1H3.
What are the key properties of 2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 451.01 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 58199550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).