tert-butyl 4-[2-[(2S)-2-methyl-4-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[6-[(3S)-3-methyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole

C62H95N15O5Si — CID 159159445

IUPACtert-butyl 4-[2-[(2S)-2-methyl-4-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[6-[(3S)-3-methyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole
SMILESCC(C)Oc1ccc2c(c1)C(c1cc(N3CCN(CCN4CCNCC4)[C@@H](C)C3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)c(-c1cc(N3CCN(CCN4CCN(C(=O)OC(C)(C)C)CC4)[C@@H](C)C3)ncn1)nn2COCC[Si](C)(C)C
InChIInChI=1S/C36H58N8O4Si.C26H37N7O/c1-27(2)47-29-10-11-32-30(22-29)34(39-44(32)26-46-20-21-49(7,8)9)31-23-33(38-25-37-31)43-19-18-41(28(3)24-43)15-12-40-13-16-42(17-14-40)35(45)48-36(4,5)6;1-19(2)34-22-5-4-21-16-28-26(23(21)14-22)24-15-25(30-18-29-24)33-13-12-32(20(3)17-33)11-10-31-8-6-27-7-9-31/h10-11,22-23,25,27-28H,12-21,24,26H2,1-9H3;4-5,14-15,18-20,27H,6-13,16-17H2,1-3H3/t28-;20-/m00/s1
InChIKeyKKHRAKUJUGQHRM-NBCZPNMXSA-N
MW1158.63 g/mol
LogP7.69
Rot. Bonds19

About tert-butyl 4-[2-[(2S)-2-methyl-4-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[6-[(3S)-3-methyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole

tert-butyl 4-[2-[(2S)-2-methyl-4-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[6-[(3S)-3-methyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole (PubChem CID 159159445) has the molecular formula C62H95N15O5Si and a molecular weight of 1158.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2S)-2-methyl-4-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[6-[(3S)-3-methyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2S)-2-methyl-4-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[6-[(3S)-3-methyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole
PubChem CID159159445
Molecular FormulaC62H95N15O5Si
Molecular Weight1158.63 g/mol
Exact Mass1157.74
IUPAC Nametert-butyl 4-[2-[(2S)-2-methyl-4-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[6-[(3S)-3-methyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole
SMILESCC(C)Oc1ccc2c(c1)C(c1cc(N3CCN(CCN4CCNCC4)[C@@H](C)C3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)c(-c1cc(N3CCN(CCN4CCN(C(=O)OC(C)(C)C)CC4)[C@@H](C)C3)ncn1)nn2COCC[Si](C)(C)C
InChIInChI=1S/C36H58N8O4Si.C26H37N7O/c1-27(2)47-29-10-11-32-30(22-29)34(39-44(32)26-46-20-21-49(7,8)9)31-23-33(38-25-37-31)43-19-18-41(28(3)24-43)15-12-40-13-16-42(17-14-40)35(45)48-36(4,5)6;1-19(2)34-22-5-4-21-16-28-26(23(21)14-22)24-15-25(30-18-29-24)33-13-12-32(20(3)17-33)11-10-31-8-6-27-7-9-31/h10-11,22-23,25,27-28H,12-21,24,26H2,1-9H3;4-5,14-15,18-20,27H,6-13,16-17H2,1-3H3/t28-;20-/m00/s1
InChIKeyKKHRAKUJUGQHRM-NBCZPNMXSA-N
XLogP7.69
TPSA170.44 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001158.63
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[(2S)-2-methyl-4-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[6-[(3S)-3-methyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2S)-2-methyl-4-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[6-[(3S)-3-methyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole?
The IUPAC name of tert-butyl 4-[2-[(2S)-2-methyl-4-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[6-[(3S)-3-methyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole (CID 159159445) is tert-butyl 4-[2-[(2S)-2-methyl-4-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[6-[(3S)-3-methyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole.
What is the SMILES notation for tert-butyl 4-[2-[(2S)-2-methyl-4-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[6-[(3S)-3-methyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole?
The canonical SMILES for tert-butyl 4-[2-[(2S)-2-methyl-4-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[6-[(3S)-3-methyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole is CC(C)Oc1ccc2c(c1)C(c1cc(N3CCN(CCN4CCNCC4)[C@@H](C)C3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)c(-c1cc(N3CCN(CCN4CCN(C(=O)OC(C)(C)C)CC4)[C@@H](C)C3)ncn1)nn2COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl 4-[2-[(2S)-2-methyl-4-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[6-[(3S)-3-methyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole?
The InChIKey is KKHRAKUJUGQHRM-NBCZPNMXSA-N. The full InChI is InChI=1S/C36H58N8O4Si.C26H37N7O/c1-27(2)47-29-10-11-32-30(22-29)34(39-44(32)26-46-20-21-49(7,8)9)31-23-33(38-25-37-31)43-19-18-41(28(3)24-43)15-12-40-13-16-42(17-14-40)35(45)48-36(4,5)6;1-19(2)34-22-5-4-21-16-28-26(23(21)14-22)24-15-25(30-18-29-24)33-13-12-32(20(3)17-33)11-10-31-8-6-27-7-9-31/h10-11,22-23,25,27-28H,12-21,24,26H2,1-9H3;4-5,14-15,18-20,27H,6-13,16-17H2,1-3H3/t28-;20-/m00/s1.
What are the key properties of tert-butyl 4-[2-[(2S)-2-methyl-4-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[6-[(3S)-3-methyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole?
tert-butyl 4-[2-[(2S)-2-methyl-4-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[6-[(3S)-3-methyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole has a molecular weight of 1158.63 g/mol, XLogP of 7.69, 19 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2S)-2-methyl-4-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;3-[6-[(3S)-3-methyl-4-(2-piperazin-1-ylethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole is sourced from PubChem (CID 159159445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).