2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol

C27H33ClN4O — CID 58199667

IUPAC2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCC(C)C1CNCCN1Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1
InChIInChI=1S/C27H33ClN4O/c1-19(2)25-17-29-13-14-32(25)18-21-6-3-7-22(15-21)24-11-12-30-27(31-24)8-4-5-20-9-10-26(33)23(28)16-20/h3,6-7,9-12,15-16,19,25,29,33H,4-5,8,13-14,17-18H2,1-2H3
InChIKeyWXBBUWWFLBADEH-UHFFFAOYSA-N
MW465.04 g/mol
LogP5.11
Rot. Bonds8

About 2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol

2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 58199667) has the molecular formula C27H33ClN4O and a molecular weight of 465.04 g/mol. Its IUPAC name is 2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID58199667
Molecular FormulaC27H33ClN4O
Molecular Weight465.04 g/mol
Exact Mass464.23
IUPAC Name2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCC(C)C1CNCCN1Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1
InChIInChI=1S/C27H33ClN4O/c1-19(2)25-17-29-13-14-32(25)18-21-6-3-7-22(15-21)24-11-12-30-27(31-24)8-4-5-20-9-10-26(33)23(28)16-20/h3,6-7,9-12,15-16,19,25,29,33H,4-5,8,13-14,17-18H2,1-2H3
InChIKeyWXBBUWWFLBADEH-UHFFFAOYSA-N
XLogP5.11
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.04
LogP ≤ 55.11
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-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol (CID 58199667) is 2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol is CC(C)C1CNCCN1Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1.
What is the InChIKey of 2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is WXBBUWWFLBADEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O/c1-19(2)25-17-29-13-14-32(25)18-21-6-3-7-22(15-21)24-11-12-30-27(31-24)8-4-5-20-9-10-26(33)23(28)16-20/h3,6-7,9-12,15-16,19,25,29,33H,4-5,8,13-14,17-18H2,1-2H3.
What are the key properties of 2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 465.04 g/mol, XLogP of 5.11, 8 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-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 58199667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).