5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine

C22H32ClN7O — CID 170156097

IUPAC5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C22H32ClN7O/c1-24-21-18(23)15-25-22(27-21)26-19-5-4-17(14-20(19)31-3)29-8-6-16(7-9-29)30-12-10-28(2)11-13-30/h4-5,14-16H,6-13H2,1-3H3,(H2,24,25,26,27)
InChIKeyVVNIEKGOVRJBHT-UHFFFAOYSA-N
MW446.00 g/mol
LogP3.14
Rot. Bonds6

About 5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine

5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine (PubChem CID 170156097) has the molecular formula C22H32ClN7O and a molecular weight of 446.00 g/mol. Its IUPAC name is 5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine
PubChem CID170156097
Molecular FormulaC22H32ClN7O
Molecular Weight446.00 g/mol
Exact Mass445.24
IUPAC Name5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C22H32ClN7O/c1-24-21-18(23)15-25-22(27-21)26-19-5-4-17(14-20(19)31-3)29-8-6-16(7-9-29)30-12-10-28(2)11-13-30/h4-5,14-16H,6-13H2,1-3H3,(H2,24,25,26,27)
InChIKeyVVNIEKGOVRJBHT-UHFFFAOYSA-N
XLogP3.14
TPSA68.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.00
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 170547389
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine
CID 170309977
5-chloro-4-N-(4-dimethylphosphanyl-1-benzothiophen-5-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 146622832
3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 167166233
5-chloro-4-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 171347250
5-chloro-4-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-8-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 11657343
5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
CID 171783269
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine
CID 167014239
N-[3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-2-cyclobutylideneacetamide
CID 164785108
5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170309893
4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carbaldehyde
CID 166947531

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine (CID 170156097) is 5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine is CNc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)ncc1Cl.
What is the InChIKey of 5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is VVNIEKGOVRJBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN7O/c1-24-21-18(23)15-25-22(27-21)26-19-5-4-17(14-20(19)31-3)29-8-6-16(7-9-29)30-12-10-28(2)11-13-30/h4-5,14-16H,6-13H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine?
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 446.00 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 170156097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).