methyl N-[5-[4-[(2S)-2-[[8-(2-cyanopyrimidin-4-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate

C26H28N10O4S2 — CID 170555466

IUPACmethyl N-[5-[4-[(2S)-2-[[8-(2-cyanopyrimidin-4-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(-c5ccnc(C#N)n5)cccc34)CC2)s1
InChIInChI=1S/C26H28N10O4S2/c1-16(31-23-19-6-4-5-18(22(19)29-15-30-23)20-7-8-28-21(13-27)33-20)14-35-9-11-36(12-10-35)42(38,39)24-17(2)32-25(41-24)34-26(37)40-3/h4-8,15-16H,9-12,14H2,1-3H3,(H,29,30,31)(H,32,34,37)/t16-/m0/s1
InChIKeyWVUCFMZOMVZWBY-INIZCTEOSA-N
MW608.71 g/mol
LogP2.71
Rot. Bonds8

About methyl N-[5-[4-[(2S)-2-[[8-(2-cyanopyrimidin-4-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate

methyl N-[5-[4-[(2S)-2-[[8-(2-cyanopyrimidin-4-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate (PubChem CID 170555466) has the molecular formula C26H28N10O4S2 and a molecular weight of 608.71 g/mol. Its IUPAC name is methyl N-[5-[4-[(2S)-2-[[8-(2-cyanopyrimidin-4-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[4-[(2S)-2-[[8-(2-cyanopyrimidin-4-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate
PubChem CID170555466
Molecular FormulaC26H28N10O4S2
Molecular Weight608.71 g/mol
Exact Mass608.17
IUPAC Namemethyl N-[5-[4-[(2S)-2-[[8-(2-cyanopyrimidin-4-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(-c5ccnc(C#N)n5)cccc34)CC2)s1
InChIInChI=1S/C26H28N10O4S2/c1-16(31-23-19-6-4-5-18(22(19)29-15-30-23)20-7-8-28-21(13-27)33-20)14-35-9-11-36(12-10-35)42(38,39)24-17(2)32-25(41-24)34-26(37)40-3/h4-8,15-16H,9-12,14H2,1-3H3,(H,29,30,31)(H,32,34,37)/t16-/m0/s1
InChIKeyWVUCFMZOMVZWBY-INIZCTEOSA-N
XLogP2.71
TPSA179.22 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.71
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze methyl N-[5-[4-[(2S)-2-[[8-(2-cyanopyrimidin-4-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[4-[(2S)-2-[[8-(2-cyanopyrimidin-4-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate?
The IUPAC name of methyl N-[5-[4-[(2S)-2-[[8-(2-cyanopyrimidin-4-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate (CID 170555466) is methyl N-[5-[4-[(2S)-2-[[8-(2-cyanopyrimidin-4-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[5-[4-[(2S)-2-[[8-(2-cyanopyrimidin-4-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[5-[4-[(2S)-2-[[8-(2-cyanopyrimidin-4-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate is COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(-c5ccnc(C#N)n5)cccc34)CC2)s1.
What is the InChIKey of methyl N-[5-[4-[(2S)-2-[[8-(2-cyanopyrimidin-4-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate?
The InChIKey is WVUCFMZOMVZWBY-INIZCTEOSA-N. The full InChI is InChI=1S/C26H28N10O4S2/c1-16(31-23-19-6-4-5-18(22(19)29-15-30-23)20-7-8-28-21(13-27)33-20)14-35-9-11-36(12-10-35)42(38,39)24-17(2)32-25(41-24)34-26(37)40-3/h4-8,15-16H,9-12,14H2,1-3H3,(H,29,30,31)(H,32,34,37)/t16-/m0/s1.
What are the key properties of methyl N-[5-[4-[(2S)-2-[[8-(2-cyanopyrimidin-4-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate?
methyl N-[5-[4-[(2S)-2-[[8-(2-cyanopyrimidin-4-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate has a molecular weight of 608.71 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[4-[(2S)-2-[[8-(2-cyanopyrimidin-4-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 170555466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).