tert-butyl 3-[5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]pyrimidin-2-yl]oxypyrrolidine-1-carboxylate;sulfane

C31H38N8O4S — CID 162010310

IUPACtert-butyl 3-[5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]pyrimidin-2-yl]oxypyrrolidine-1-carboxylate;sulfane
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(OC5CCN(C(=O)OC(C)(C)C)C5)nc4)ncn3)cccc12.S
InChIInChI=1S/C31H36N8O4.H2S/c1-19(22-7-6-8-23-24(28(40)32-5)9-11-33-27(22)23)14-34-26-13-25(37-18-38-26)20-15-35-29(36-16-20)42-21-10-12-39(17-21)30(41)43-31(2,3)4;/h6-9,11,13,15-16,18-19,21H,10,12,14,17H2,1-5H3,(H,32,40)(H,34,37,38);1H2/t19-,21?;/m1./s1
InChIKeyYTJOBDDLBYTSKS-YYNYCHCGSA-N
MW618.76 g/mol
LogP4.56
Rot. Bonds8

About tert-butyl 3-[5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]pyrimidin-2-yl]oxypyrrolidine-1-carboxylate;sulfane

tert-butyl 3-[5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]pyrimidin-2-yl]oxypyrrolidine-1-carboxylate;sulfane (PubChem CID 162010310) has the molecular formula C31H38N8O4S and a molecular weight of 618.76 g/mol. Its IUPAC name is tert-butyl 3-[5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]pyrimidin-2-yl]oxypyrrolidine-1-carboxylate;sulfane.

Molecular Properties

Compound Nametert-butyl 3-[5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]pyrimidin-2-yl]oxypyrrolidine-1-carboxylate;sulfane
PubChem CID162010310
Molecular FormulaC31H38N8O4S
Molecular Weight618.76 g/mol
Exact Mass618.27
IUPAC Nametert-butyl 3-[5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]pyrimidin-2-yl]oxypyrrolidine-1-carboxylate;sulfane
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(OC5CCN(C(=O)OC(C)(C)C)C5)nc4)ncn3)cccc12.S
InChIInChI=1S/C31H36N8O4.H2S/c1-19(22-7-6-8-23-24(28(40)32-5)9-11-33-27(22)23)14-34-26-13-25(37-18-38-26)20-15-35-29(36-16-20)42-21-10-12-39(17-21)30(41)43-31(2,3)4;/h6-9,11,13,15-16,18-19,21H,10,12,14,17H2,1-5H3,(H,32,40)(H,34,37,38);1H2/t19-,21?;/m1./s1
InChIKeyYTJOBDDLBYTSKS-YYNYCHCGSA-N
XLogP4.56
TPSA144.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.76
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]pyrimidin-2-yl]oxypyrrolidine-1-carboxylate;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]pyrimidin-2-yl]oxypyrrolidine-1-carboxylate;sulfane?
The IUPAC name of tert-butyl 3-[5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]pyrimidin-2-yl]oxypyrrolidine-1-carboxylate;sulfane (CID 162010310) is tert-butyl 3-[5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]pyrimidin-2-yl]oxypyrrolidine-1-carboxylate;sulfane.
What is the SMILES notation for tert-butyl 3-[5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]pyrimidin-2-yl]oxypyrrolidine-1-carboxylate;sulfane?
The canonical SMILES for tert-butyl 3-[5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]pyrimidin-2-yl]oxypyrrolidine-1-carboxylate;sulfane is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(OC5CCN(C(=O)OC(C)(C)C)C5)nc4)ncn3)cccc12.S.
What is the InChIKey of tert-butyl 3-[5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]pyrimidin-2-yl]oxypyrrolidine-1-carboxylate;sulfane?
The InChIKey is YTJOBDDLBYTSKS-YYNYCHCGSA-N. The full InChI is InChI=1S/C31H36N8O4.H2S/c1-19(22-7-6-8-23-24(28(40)32-5)9-11-33-27(22)23)14-34-26-13-25(37-18-38-26)20-15-35-29(36-16-20)42-21-10-12-39(17-21)30(41)43-31(2,3)4;/h6-9,11,13,15-16,18-19,21H,10,12,14,17H2,1-5H3,(H,32,40)(H,34,37,38);1H2/t19-,21?;/m1./s1.
What are the key properties of tert-butyl 3-[5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]pyrimidin-2-yl]oxypyrrolidine-1-carboxylate;sulfane?
tert-butyl 3-[5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]pyrimidin-2-yl]oxypyrrolidine-1-carboxylate;sulfane has a molecular weight of 618.76 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]pyrimidin-2-yl]oxypyrrolidine-1-carboxylate;sulfane is sourced from PubChem (CID 162010310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).