methyl N-[(2S)-1-[[4-[2-tert-butyl-4-(1H-indol-5-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

C24H29N7O2 — CID 59137313

IUPACmethyl N-[(2S)-1-[[4-[2-tert-butyl-4-(1H-indol-5-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3[nH]ccc3c2)n1
InChIInChI=1S/C24H29N7O2/c1-14(28-23(32)33-5)13-27-22-26-11-9-18(29-22)20-19(30-21(31-20)24(2,3)4)16-6-7-17-15(12-16)8-10-25-17/h6-12,14,25H,13H2,1-5H3,(H,28,32)(H,30,31)(H,26,27,29)/t14-/m0/s1
InChIKeyGRAMHGFDUSYCBS-AWEZNQCLSA-N
MW447.54 g/mol
LogP4.47
Rot. Bonds6

About methyl N-[(2S)-1-[[4-[2-tert-butyl-4-(1H-indol-5-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

methyl N-[(2S)-1-[[4-[2-tert-butyl-4-(1H-indol-5-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 59137313) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[4-[2-tert-butyl-4-(1H-indol-5-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[4-[2-tert-butyl-4-(1H-indol-5-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
PubChem CID59137313
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Namemethyl N-[(2S)-1-[[4-[2-tert-butyl-4-(1H-indol-5-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3[nH]ccc3c2)n1
InChIInChI=1S/C24H29N7O2/c1-14(28-23(32)33-5)13-27-22-26-11-9-18(29-22)20-19(30-21(31-20)24(2,3)4)16-6-7-17-15(12-16)8-10-25-17/h6-12,14,25H,13H2,1-5H3,(H,28,32)(H,30,31)(H,26,27,29)/t14-/m0/s1
InChIKeyGRAMHGFDUSYCBS-AWEZNQCLSA-N
XLogP4.47
TPSA120.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[4-[2-tert-butyl-4-(1H-indol-5-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[4-[2-tert-butyl-4-(1H-indol-5-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 59137313) is methyl N-[(2S)-1-[[4-[2-tert-butyl-4-(1H-indol-5-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[4-[2-tert-butyl-4-(1H-indol-5-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[4-[2-tert-butyl-4-(1H-indol-5-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3[nH]ccc3c2)n1.
What is the InChIKey of methyl N-[(2S)-1-[[4-[2-tert-butyl-4-(1H-indol-5-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is GRAMHGFDUSYCBS-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H29N7O2/c1-14(28-23(32)33-5)13-27-22-26-11-9-18(29-22)20-19(30-21(31-20)24(2,3)4)16-6-7-17-15(12-16)8-10-25-17/h6-12,14,25H,13H2,1-5H3,(H,28,32)(H,30,31)(H,26,27,29)/t14-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[4-[2-tert-butyl-4-(1H-indol-5-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
methyl N-[(2S)-1-[[4-[2-tert-butyl-4-(1H-indol-5-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 447.54 g/mol, XLogP of 4.47, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[4-[2-tert-butyl-4-(1H-indol-5-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 59137313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).