2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol

C24H28ClN5O — CID 58199777

IUPAC2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol
SMILESC[C@H]1CNCCN1Cc1cncc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1
InChIInChI=1S/C24H28ClN5O/c1-17-13-26-9-10-30(17)16-19-11-20(15-27-14-19)22-7-8-28-24(29-22)4-2-3-18-5-6-23(31)21(25)12-18/h5-8,11-12,14-15,17,26,31H,2-4,9-10,13,16H2,1H3/t17-/m0/s1
InChIKeyXLOKZZMJTXFGQA-KRWDZBQOSA-N
MW437.98 g/mol
LogP3.87
Rot. Bonds7

About 2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol

2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 58199777) has the molecular formula C24H28ClN5O and a molecular weight of 437.98 g/mol. Its IUPAC name is 2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol
PubChem CID58199777
Molecular FormulaC24H28ClN5O
Molecular Weight437.98 g/mol
Exact Mass437.20
IUPAC Name2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol
SMILESC[C@H]1CNCCN1Cc1cncc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1
InChIInChI=1S/C24H28ClN5O/c1-17-13-26-9-10-30(17)16-19-11-20(15-27-14-19)22-7-8-28-24(29-22)4-2-3-18-5-6-23(31)21(25)12-18/h5-8,11-12,14-15,17,26,31H,2-4,9-10,13,16H2,1H3/t17-/m0/s1
InChIKeyXLOKZZMJTXFGQA-KRWDZBQOSA-N
XLogP3.87
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.98
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol (CID 58199777) is 2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol is C[C@H]1CNCCN1Cc1cncc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1.
What is the InChIKey of 2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is XLOKZZMJTXFGQA-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28ClN5O/c1-17-13-26-9-10-30(17)16-19-11-20(15-27-14-19)22-7-8-28-24(29-22)4-2-3-18-5-6-23(31)21(25)12-18/h5-8,11-12,14-15,17,26,31H,2-4,9-10,13,16H2,1H3/t17-/m0/s1.
What are the key properties of 2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol?
2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 437.98 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 58199777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).