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

C30H37FN8O4S2 — CID 170555463

IUPACmethyl N-[5-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]-4-fluorophenyl]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(-c5ccc(F)c(CN(C)C)c5)cccc34)CC2)s1
InChIInChI=1S/C30H37FN8O4S2/c1-19(16-38-11-13-39(14-12-38)45(41,42)28-20(2)35-29(44-28)36-30(40)43-5)34-27-24-8-6-7-23(26(24)32-18-33-27)21-9-10-25(31)22(15-21)17-37(3)4/h6-10,15,18-19H,11-14,16-17H2,1-5H3,(H,32,33,34)(H,35,36,40)/t19-/m0/s1
InChIKeyTURVGLZWUVECHN-IBGZPJMESA-N
MW656.81 g/mol
LogP4.25
Rot. Bonds10

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

methyl N-[5-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]-4-fluorophenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate (PubChem CID 170555463) has the molecular formula C30H37FN8O4S2 and a molecular weight of 656.81 g/mol. Its IUPAC name is methyl N-[5-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]-4-fluorophenyl]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-[3-[(dimethylamino)methyl]-4-fluorophenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate
PubChem CID170555463
Molecular FormulaC30H37FN8O4S2
Molecular Weight656.81 g/mol
Exact Mass656.24
IUPAC Namemethyl N-[5-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]-4-fluorophenyl]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(-c5ccc(F)c(CN(C)C)c5)cccc34)CC2)s1
InChIInChI=1S/C30H37FN8O4S2/c1-19(16-38-11-13-39(14-12-38)45(41,42)28-20(2)35-29(44-28)36-30(40)43-5)34-27-24-8-6-7-23(26(24)32-18-33-27)21-9-10-25(31)22(15-21)17-37(3)4/h6-10,15,18-19H,11-14,16-17H2,1-5H3,(H,32,33,34)(H,35,36,40)/t19-/m0/s1
InChIKeyTURVGLZWUVECHN-IBGZPJMESA-N
XLogP4.25
TPSA132.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl N-[5-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]-4-fluorophenyl]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-[3-[(dimethylamino)methyl]-4-fluorophenyl]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-[3-[(dimethylamino)methyl]-4-fluorophenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate (CID 170555463) is methyl N-[5-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]-4-fluorophenyl]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-[3-[(dimethylamino)methyl]-4-fluorophenyl]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-[3-[(dimethylamino)methyl]-4-fluorophenyl]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(-c5ccc(F)c(CN(C)C)c5)cccc34)CC2)s1.
What is the InChIKey of methyl N-[5-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]-4-fluorophenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate?
The InChIKey is TURVGLZWUVECHN-IBGZPJMESA-N. The full InChI is InChI=1S/C30H37FN8O4S2/c1-19(16-38-11-13-39(14-12-38)45(41,42)28-20(2)35-29(44-28)36-30(40)43-5)34-27-24-8-6-7-23(26(24)32-18-33-27)21-9-10-25(31)22(15-21)17-37(3)4/h6-10,15,18-19H,11-14,16-17H2,1-5H3,(H,32,33,34)(H,35,36,40)/t19-/m0/s1.
What are the key properties of methyl N-[5-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]-4-fluorophenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate?
methyl N-[5-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]-4-fluorophenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate has a molecular weight of 656.81 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]-4-fluorophenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 170555463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).