tert-butyl 4-[[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidin-1-yl]-hydroxymethyl]piperazine-1-carboxylate

C31H42N8O4S — CID 134200171

IUPACtert-butyl 4-[[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidin-1-yl]-hydroxymethyl]piperazine-1-carboxylate
SMILESCC1(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3N)cn2)CCN(C(O)N2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C31H42N8O4S/c1-30(2,3)43-29(42)39-15-13-38(14-16-39)28(41)37-11-9-31(4,10-12-37)36-27-33-19-22(20-34-27)26(40)35-24-18-21(7-8-23(24)32)25-6-5-17-44-25/h5-8,17-20,28,41H,9-16,32H2,1-4H3,(H,35,40)(H,33,34,36)
InChIKeyWTIGZOLLYJEVTH-UHFFFAOYSA-N
MW622.80 g/mol
LogP4.13
Rot. Bonds7

About tert-butyl 4-[[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidin-1-yl]-hydroxymethyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidin-1-yl]-hydroxymethyl]piperazine-1-carboxylate (PubChem CID 134200171) has the molecular formula C31H42N8O4S and a molecular weight of 622.80 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidin-1-yl]-hydroxymethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidin-1-yl]-hydroxymethyl]piperazine-1-carboxylate
PubChem CID134200171
Molecular FormulaC31H42N8O4S
Molecular Weight622.80 g/mol
Exact Mass622.30
IUPAC Nametert-butyl 4-[[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidin-1-yl]-hydroxymethyl]piperazine-1-carboxylate
SMILESCC1(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3N)cn2)CCN(C(O)N2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C31H42N8O4S/c1-30(2,3)43-29(42)39-15-13-38(14-16-39)28(41)37-11-9-31(4,10-12-37)36-27-33-19-22(20-34-27)26(40)35-24-18-21(7-8-23(24)32)25-6-5-17-44-25/h5-8,17-20,28,41H,9-16,32H2,1-4H3,(H,35,40)(H,33,34,36)
InChIKeyWTIGZOLLYJEVTH-UHFFFAOYSA-N
XLogP4.13
TPSA149.18 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.80
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidin-1-yl]-hydroxymethyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidin-1-yl]-hydroxymethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidin-1-yl]-hydroxymethyl]piperazine-1-carboxylate (CID 134200171) is tert-butyl 4-[[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidin-1-yl]-hydroxymethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidin-1-yl]-hydroxymethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidin-1-yl]-hydroxymethyl]piperazine-1-carboxylate is CC1(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3N)cn2)CCN(C(O)N2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidin-1-yl]-hydroxymethyl]piperazine-1-carboxylate?
The InChIKey is WTIGZOLLYJEVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N8O4S/c1-30(2,3)43-29(42)39-15-13-38(14-16-39)28(41)37-11-9-31(4,10-12-37)36-27-33-19-22(20-34-27)26(40)35-24-18-21(7-8-23(24)32)25-6-5-17-44-25/h5-8,17-20,28,41H,9-16,32H2,1-4H3,(H,35,40)(H,33,34,36).
What are the key properties of tert-butyl 4-[[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidin-1-yl]-hydroxymethyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidin-1-yl]-hydroxymethyl]piperazine-1-carboxylate has a molecular weight of 622.80 g/mol, XLogP of 4.13, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidin-1-yl]-hydroxymethyl]piperazine-1-carboxylate is sourced from PubChem (CID 134200171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).