(2S)-2-[[1-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]methylamino]propan-1-ol

C35H47N9O2 — CID 171038186

IUPAC(2S)-2-[[1-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]methylamino]propan-1-ol
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1nccc(-n2cc(CN[C@@H](C)CO)c(-c3ccccc3)n2)n1
InChIInChI=1S/C35H47N9O2/c1-25-20-30(32(46-4)21-31(25)43-14-11-29(12-15-43)42-18-16-41(3)17-19-42)38-35-36-13-10-33(39-35)44-23-28(22-37-26(2)24-45)34(40-44)27-8-6-5-7-9-27/h5-10,13,20-21,23,26,29,37,45H,11-12,14-19,22,24H2,1-4H3,(H,36,38,39)/t26-/m0/s1
InChIKeyRBGCSMIUHIZHAB-SANMLTNESA-N
MW625.82 g/mol
LogP4.08
Rot. Bonds11

About (2S)-2-[[1-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]methylamino]propan-1-ol

(2S)-2-[[1-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]methylamino]propan-1-ol (PubChem CID 171038186) has the molecular formula C35H47N9O2 and a molecular weight of 625.82 g/mol. Its IUPAC name is (2S)-2-[[1-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]methylamino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[1-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]methylamino]propan-1-ol
PubChem CID171038186
Molecular FormulaC35H47N9O2
Molecular Weight625.82 g/mol
Exact Mass625.39
IUPAC Name(2S)-2-[[1-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]methylamino]propan-1-ol
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1nccc(-n2cc(CN[C@@H](C)CO)c(-c3ccccc3)n2)n1
InChIInChI=1S/C35H47N9O2/c1-25-20-30(32(46-4)21-31(25)43-14-11-29(12-15-43)42-18-16-41(3)17-19-42)38-35-36-13-10-33(39-35)44-23-28(22-37-26(2)24-45)34(40-44)27-8-6-5-7-9-27/h5-10,13,20-21,23,26,29,37,45H,11-12,14-19,22,24H2,1-4H3,(H,36,38,39)/t26-/m0/s1
InChIKeyRBGCSMIUHIZHAB-SANMLTNESA-N
XLogP4.08
TPSA106.84 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.82
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[[1-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]methylamino]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]methylamino]propan-1-ol?
The IUPAC name of (2S)-2-[[1-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]methylamino]propan-1-ol (CID 171038186) is (2S)-2-[[1-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]methylamino]propan-1-ol.
What is the SMILES notation for (2S)-2-[[1-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]methylamino]propan-1-ol?
The canonical SMILES for (2S)-2-[[1-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]methylamino]propan-1-ol is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1nccc(-n2cc(CN[C@@H](C)CO)c(-c3ccccc3)n2)n1.
What is the InChIKey of (2S)-2-[[1-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]methylamino]propan-1-ol?
The InChIKey is RBGCSMIUHIZHAB-SANMLTNESA-N. The full InChI is InChI=1S/C35H47N9O2/c1-25-20-30(32(46-4)21-31(25)43-14-11-29(12-15-43)42-18-16-41(3)17-19-42)38-35-36-13-10-33(39-35)44-23-28(22-37-26(2)24-45)34(40-44)27-8-6-5-7-9-27/h5-10,13,20-21,23,26,29,37,45H,11-12,14-19,22,24H2,1-4H3,(H,36,38,39)/t26-/m0/s1.
What are the key properties of (2S)-2-[[1-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]methylamino]propan-1-ol?
(2S)-2-[[1-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]methylamino]propan-1-ol has a molecular weight of 625.82 g/mol, XLogP of 4.08, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]methylamino]propan-1-ol is sourced from PubChem (CID 171038186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).