tert-butyl N-[2-[[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate

C44H45N7O4 — CID 121403599

IUPACtert-butyl N-[2-[[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate
SMILESCc1[nH]c2ccccc2c1CC(=O)N1CCC(N(c2ccccc2)c2ncc(C(=O)Nc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)cn2)CC1
InChIInChI=1S/C44H45N7O4/c1-29-36(35-17-11-12-18-37(35)47-29)26-40(52)50-23-21-34(22-24-50)51(33-15-9-6-10-16-33)42-45-27-32(28-46-42)41(53)48-39-25-31(30-13-7-5-8-14-30)19-20-38(39)49-43(54)55-44(2,3)4/h5-20,25,27-28,34,47H,21-24,26H2,1-4H3,(H,48,53)(H,49,54)
InChIKeyPTBAEMDXWJZBNQ-UHFFFAOYSA-N
MW735.89 g/mol
LogP8.90
Rot. Bonds9

About tert-butyl N-[2-[[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate

tert-butyl N-[2-[[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate (PubChem CID 121403599) has the molecular formula C44H45N7O4 and a molecular weight of 735.89 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate
PubChem CID121403599
Molecular FormulaC44H45N7O4
Molecular Weight735.89 g/mol
Exact Mass735.35
IUPAC Nametert-butyl N-[2-[[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate
SMILESCc1[nH]c2ccccc2c1CC(=O)N1CCC(N(c2ccccc2)c2ncc(C(=O)Nc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)cn2)CC1
InChIInChI=1S/C44H45N7O4/c1-29-36(35-17-11-12-18-37(35)47-29)26-40(52)50-23-21-34(22-24-50)51(33-15-9-6-10-16-33)42-45-27-32(28-46-42)41(53)48-39-25-31(30-13-7-5-8-14-30)19-20-38(39)49-43(54)55-44(2,3)4/h5-20,25,27-28,34,47H,21-24,26H2,1-4H3,(H,48,53)(H,49,54)
InChIKeyPTBAEMDXWJZBNQ-UHFFFAOYSA-N
XLogP8.90
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.89
LogP ≤ 58.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate (CID 121403599) is tert-butyl N-[2-[[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate is Cc1[nH]c2ccccc2c1CC(=O)N1CCC(N(c2ccccc2)c2ncc(C(=O)Nc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)cn2)CC1.
What is the InChIKey of tert-butyl N-[2-[[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate?
The InChIKey is PTBAEMDXWJZBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45N7O4/c1-29-36(35-17-11-12-18-37(35)47-29)26-40(52)50-23-21-34(22-24-50)51(33-15-9-6-10-16-33)42-45-27-32(28-46-42)41(53)48-39-25-31(30-13-7-5-8-14-30)19-20-38(39)49-43(54)55-44(2,3)4/h5-20,25,27-28,34,47H,21-24,26H2,1-4H3,(H,48,53)(H,49,54).
What are the key properties of tert-butyl N-[2-[[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate?
tert-butyl N-[2-[[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate has a molecular weight of 735.89 g/mol, XLogP of 8.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate is sourced from PubChem (CID 121403599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).