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

C74H88Cl2N14O4 — CID 159561911

IUPAC2-chloro-4-[3-[4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol
SMILESCOc1ccc(CN2CCNC[C@@H]2C)cc1-c1ccnc(CCCc2ccc(O)c(Cl)c2)n1.C[C@H]1CNCCN1Cc1cncc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1.C[C@H]1CNCCN1Cc1cncc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C26H31ClN4O2.C24H28ClN5O.C24H29N5O/c1-18-16-28-12-13-31(18)17-20-7-9-25(33-2)21(14-20)23-10-11-29-26(30-23)5-3-4-19-6-8-24(32)22(27)15-19;1-17-13-26-9-10-30(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;1-18-14-25-11-12-29(18)17-20-13-21(16-26-15-20)23-9-10-27-24(28-23)4-2-3-19-5-7-22(30)8-6-19/h6-11,14-15,18,28,32H,3-5,12-13,16-17H2,1-2H3;5-8,11-12,14-15,17,26,31H,2-4,9-10,13,16H2,1H3;5-10,13,15-16,18,25,30H,2-4,11-12,14,17H2,1H3/t18-;17-;18-/m000/s1
InChIKeyMGSOYACUVNGZIN-PGHNTOHDSA-N
MW1308.52 g/mol
LogP11.56
Rot. Bonds22

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

2-chloro-4-[3-[4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 159561911) has the molecular formula C74H88Cl2N14O4 and a molecular weight of 1308.52 g/mol. Its IUPAC name is 2-chloro-4-[3-[4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol;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-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol
PubChem CID159561911
Molecular FormulaC74H88Cl2N14O4
Molecular Weight1308.52 g/mol
Exact Mass1306.65
IUPAC Name2-chloro-4-[3-[4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol
SMILESCOc1ccc(CN2CCNC[C@@H]2C)cc1-c1ccnc(CCCc2ccc(O)c(Cl)c2)n1.C[C@H]1CNCCN1Cc1cncc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1.C[C@H]1CNCCN1Cc1cncc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C26H31ClN4O2.C24H28ClN5O.C24H29N5O/c1-18-16-28-12-13-31(18)17-20-7-9-25(33-2)21(14-20)23-10-11-29-26(30-23)5-3-4-19-6-8-24(32)22(27)15-19;1-17-13-26-9-10-30(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;1-18-14-25-11-12-29(18)17-20-13-21(16-26-15-20)23-9-10-27-24(28-23)4-2-3-19-5-7-22(30)8-6-19/h6-11,14-15,18,28,32H,3-5,12-13,16-17H2,1-2H3;5-8,11-12,14-15,17,26,31H,2-4,9-10,13,16H2,1H3;5-10,13,15-16,18,25,30H,2-4,11-12,14,17H2,1H3/t18-;17-;18-/m000/s1
InChIKeyMGSOYACUVNGZIN-PGHNTOHDSA-N
XLogP11.56
TPSA218.85 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001308.52
LogP ≤ 511.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 2-chloro-4-[3-[4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol;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-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol (CID 159561911) is 2-chloro-4-[3-[4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol;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-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol;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-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol is COc1ccc(CN2CCNC[C@@H]2C)cc1-c1ccnc(CCCc2ccc(O)c(Cl)c2)n1.C[C@H]1CNCCN1Cc1cncc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1.C[C@H]1CNCCN1Cc1cncc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.
What is the InChIKey of 2-chloro-4-[3-[4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is MGSOYACUVNGZIN-PGHNTOHDSA-N. The full InChI is InChI=1S/C26H31ClN4O2.C24H28ClN5O.C24H29N5O/c1-18-16-28-12-13-31(18)17-20-7-9-25(33-2)21(14-20)23-10-11-29-26(30-23)5-3-4-19-6-8-24(32)22(27)15-19;1-17-13-26-9-10-30(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;1-18-14-25-11-12-29(18)17-20-13-21(16-26-15-20)23-9-10-27-24(28-23)4-2-3-19-5-7-22(30)8-6-19/h6-11,14-15,18,28,32H,3-5,12-13,16-17H2,1-2H3;5-8,11-12,14-15,17,26,31H,2-4,9-10,13,16H2,1H3;5-10,13,15-16,18,25,30H,2-4,11-12,14,17H2,1H3/t18-;17-;18-/m000/s1.
What are the key properties of 2-chloro-4-[3-[4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol?
2-chloro-4-[3-[4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 1308.52 g/mol, XLogP of 11.56, 22 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-pyridinyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 159561911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).