1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanol

C29H38ClN7O2 — CID 127049464

IUPAC1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanol
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(C)O)n1
InChIInChI=1S/C29H38ClN7O2/c1-20(38)23-6-4-5-7-25(23)32-28-24(30)19-31-29(34-28)33-26-9-8-22(18-27(26)39-3)36-12-10-21(11-13-36)37-16-14-35(2)15-17-37/h4-9,18-21,38H,10-17H2,1-3H3,(H2,31,32,33,34)
InChIKeyHHXONKYVQVDMAS-UHFFFAOYSA-N
MW552.12 g/mol
LogP4.90
Rot. Bonds8

About 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanol

1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanol (PubChem CID 127049464) has the molecular formula C29H38ClN7O2 and a molecular weight of 552.12 g/mol. Its IUPAC name is 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanol.

Molecular Properties

Compound Name1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanol
PubChem CID127049464
Molecular FormulaC29H38ClN7O2
Molecular Weight552.12 g/mol
Exact Mass551.28
IUPAC Name1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanol
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(C)O)n1
InChIInChI=1S/C29H38ClN7O2/c1-20(38)23-6-4-5-7-25(23)32-28-24(30)19-31-29(34-28)33-26-9-8-22(18-27(26)39-3)36-12-10-21(11-13-36)37-16-14-35(2)15-17-37/h4-9,18-21,38H,10-17H2,1-3H3,(H2,31,32,33,34)
InChIKeyHHXONKYVQVDMAS-UHFFFAOYSA-N
XLogP4.90
TPSA89.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.12
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanol?
The IUPAC name of 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanol (CID 127049464) is 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanol.
What is the SMILES notation for 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanol?
The canonical SMILES for 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanol is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(C)O)n1.
What is the InChIKey of 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanol?
The InChIKey is HHXONKYVQVDMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN7O2/c1-20(38)23-6-4-5-7-25(23)32-28-24(30)19-31-29(34-28)33-26-9-8-22(18-27(26)39-3)36-12-10-21(11-13-36)37-16-14-35(2)15-17-37/h4-9,18-21,38H,10-17H2,1-3H3,(H2,31,32,33,34).
What are the key properties of 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanol?
1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanol has a molecular weight of 552.12 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanol is sourced from PubChem (CID 127049464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).