4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine

C34H45N9O — CID 169097356

IUPAC4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1nccc(-n2cc(CN(C)C)c(-c3ccccc3)n2)n1
InChIInChI=1S/C34H45N9O/c1-25-21-29(31(44-5)22-30(25)42-15-12-28(13-16-42)41-19-17-40(4)18-20-41)36-34-35-14-11-32(37-34)43-24-27(23-39(2)3)33(38-43)26-9-7-6-8-10-26/h6-11,14,21-22,24,28H,12-13,15-20,23H2,1-5H3,(H,35,36,37)
InChIKeyISIIVPLDFJSBJM-UHFFFAOYSA-N
MW595.80 g/mol
LogP4.67
Rot. Bonds9

About 4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine

4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 169097356) has the molecular formula C34H45N9O and a molecular weight of 595.80 g/mol. Its IUPAC name is 4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
PubChem CID169097356
Molecular FormulaC34H45N9O
Molecular Weight595.80 g/mol
Exact Mass595.37
IUPAC Name4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1nccc(-n2cc(CN(C)C)c(-c3ccccc3)n2)n1
InChIInChI=1S/C34H45N9O/c1-25-21-29(31(44-5)22-30(25)42-15-12-28(13-16-42)41-19-17-40(4)18-20-41)36-34-35-14-11-32(37-34)43-24-27(23-39(2)3)33(38-43)26-9-7-6-8-10-26/h6-11,14,21-22,24,28H,12-13,15-20,23H2,1-5H3,(H,35,36,37)
InChIKeyISIIVPLDFJSBJM-UHFFFAOYSA-N
XLogP4.67
TPSA77.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.80
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine (CID 169097356) is 4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1nccc(-n2cc(CN(C)C)c(-c3ccccc3)n2)n1.
What is the InChIKey of 4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?
The InChIKey is ISIIVPLDFJSBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N9O/c1-25-21-29(31(44-5)22-30(25)42-15-12-28(13-16-42)41-19-17-40(4)18-20-41)36-34-35-14-11-32(37-34)43-24-27(23-39(2)3)33(38-43)26-9-7-6-8-10-26/h6-11,14,21-22,24,28H,12-13,15-20,23H2,1-5H3,(H,35,36,37).
What are the key properties of 4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?
4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 595.80 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 169097356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).