2-chloro-4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol

C33H38ClN5O — CID 58199923

IUPAC2-chloro-4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1)C1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C33H38ClN5O/c1-2-39(29-14-19-38(20-15-29)23-26-11-16-35-17-12-26)24-27-6-3-7-28(21-27)31-13-18-36-33(37-31)8-4-5-25-9-10-32(40)30(34)22-25/h3,6-7,9-13,16-18,21-22,29,40H,2,4-5,8,14-15,19-20,23-24H2,1H3
InChIKeyOBRBQFZYFBLBFP-UHFFFAOYSA-N
MW556.15 g/mol
LogP6.56
Rot. Bonds11

About 2-chloro-4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol

2-chloro-4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 58199923) has the molecular formula C33H38ClN5O and a molecular weight of 556.15 g/mol. Its IUPAC name is 2-chloro-4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID58199923
Molecular FormulaC33H38ClN5O
Molecular Weight556.15 g/mol
Exact Mass555.28
IUPAC Name2-chloro-4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1)C1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C33H38ClN5O/c1-2-39(29-14-19-38(20-15-29)23-26-11-16-35-17-12-26)24-27-6-3-7-28(21-27)31-13-18-36-33(37-31)8-4-5-25-9-10-32(40)30(34)22-25/h3,6-7,9-13,16-18,21-22,29,40H,2,4-5,8,14-15,19-20,23-24H2,1H3
InChIKeyOBRBQFZYFBLBFP-UHFFFAOYSA-N
XLogP6.56
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.15
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 2-chloro-4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (CID 58199923) is 2-chloro-4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 2-chloro-4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 2-chloro-4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1)C1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 2-chloro-4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is OBRBQFZYFBLBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN5O/c1-2-39(29-14-19-38(20-15-29)23-26-11-16-35-17-12-26)24-27-6-3-7-28(21-27)31-13-18-36-33(37-31)8-4-5-25-9-10-32(40)30(34)22-25/h3,6-7,9-13,16-18,21-22,29,40H,2,4-5,8,14-15,19-20,23-24H2,1H3.
What are the key properties of 2-chloro-4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
2-chloro-4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 556.15 g/mol, XLogP of 6.56, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 58199923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).