tert-butyl 4-[[3-[[4-[6-[3-[(2-methoxy-2-oxoethyl)-methylamino]propyl-methylamino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate

C33H46N8O4 — CID 118427978

IUPACtert-butyl 4-[[3-[[4-[6-[3-[(2-methoxy-2-oxoethyl)-methylamino]propyl-methylamino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)CN(C)CCCN(C)c1ccc(-c2ccnc(Nc3cccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)n2)cn1
InChIInChI=1S/C33H46N8O4/c1-33(2,3)45-32(43)41-19-17-40(18-20-41)23-25-9-7-10-27(21-25)36-31-34-14-13-28(37-31)26-11-12-29(35-22-26)39(5)16-8-15-38(4)24-30(42)44-6/h7,9-14,21-22H,8,15-20,23-24H2,1-6H3,(H,34,36,37)
InChIKeyVRZAGZCHKJAMRN-UHFFFAOYSA-N
MW618.78 g/mol
LogP4.27
Rot. Bonds12

About tert-butyl 4-[[3-[[4-[6-[3-[(2-methoxy-2-oxoethyl)-methylamino]propyl-methylamino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-[[4-[6-[3-[(2-methoxy-2-oxoethyl)-methylamino]propyl-methylamino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 118427978) has the molecular formula C33H46N8O4 and a molecular weight of 618.78 g/mol. Its IUPAC name is tert-butyl 4-[[3-[[4-[6-[3-[(2-methoxy-2-oxoethyl)-methylamino]propyl-methylamino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[[4-[6-[3-[(2-methoxy-2-oxoethyl)-methylamino]propyl-methylamino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
PubChem CID118427978
Molecular FormulaC33H46N8O4
Molecular Weight618.78 g/mol
Exact Mass618.36
IUPAC Nametert-butyl 4-[[3-[[4-[6-[3-[(2-methoxy-2-oxoethyl)-methylamino]propyl-methylamino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)CN(C)CCCN(C)c1ccc(-c2ccnc(Nc3cccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)n2)cn1
InChIInChI=1S/C33H46N8O4/c1-33(2,3)45-32(43)41-19-17-40(18-20-41)23-25-9-7-10-27(21-25)36-31-34-14-13-28(37-31)26-11-12-29(35-22-26)39(5)16-8-15-38(4)24-30(42)44-6/h7,9-14,21-22H,8,15-20,23-24H2,1-6H3,(H,34,36,37)
InChIKeyVRZAGZCHKJAMRN-UHFFFAOYSA-N
XLogP4.27
TPSA116.26 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[[3-[[4-[6-[3-[(2-methoxy-2-oxoethyl)-methylamino]propyl-methylamino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[[3-[[4-[6-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-2-carboxylate
CID 118427851
2-[4-[[3-[[4-[6-[methyl-[4-(methylamino)butyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid
CID 126497735
tert-butyl 2-[4-[[5-[[4-[6-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]acetate
CID 118427900
tert-butyl 4-[2-[2-[1-[5-[2-[3-(chloromethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]ethylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 118427902
tert-butyl 2-[4-[[3-[[4-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate
CID 118427923
tert-butyl 2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 170324719
N-methyl-N-[3-[methyl-[5-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propyl]acetamide
CID 118427708
2-[4-[[3-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid
CID 118429405
tert-butyl N-[2-[[5-[2-[3-(hydroxymethyl)-4-methoxyanilino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate
CID 58102772
tert-butyl N-[3-[[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-N-methylcarbamate
CID 118427957
N-[5-[2-[3-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]-N'-propan-2-ylethane-1,2-diamine
CID 134238434
tert-butyl 2-[3-(morpholin-4-ylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 170324699

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[[4-[6-[3-[(2-methoxy-2-oxoethyl)-methylamino]propyl-methylamino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[[4-[6-[3-[(2-methoxy-2-oxoethyl)-methylamino]propyl-methylamino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate (CID 118427978) is tert-butyl 4-[[3-[[4-[6-[3-[(2-methoxy-2-oxoethyl)-methylamino]propyl-methylamino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[[4-[6-[3-[(2-methoxy-2-oxoethyl)-methylamino]propyl-methylamino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[[4-[6-[3-[(2-methoxy-2-oxoethyl)-methylamino]propyl-methylamino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate is COC(=O)CN(C)CCCN(C)c1ccc(-c2ccnc(Nc3cccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)n2)cn1.
What is the InChIKey of tert-butyl 4-[[3-[[4-[6-[3-[(2-methoxy-2-oxoethyl)-methylamino]propyl-methylamino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is VRZAGZCHKJAMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N8O4/c1-33(2,3)45-32(43)41-19-17-40(18-20-41)23-25-9-7-10-27(21-25)36-31-34-14-13-28(37-31)26-11-12-29(35-22-26)39(5)16-8-15-38(4)24-30(42)44-6/h7,9-14,21-22H,8,15-20,23-24H2,1-6H3,(H,34,36,37).
What are the key properties of tert-butyl 4-[[3-[[4-[6-[3-[(2-methoxy-2-oxoethyl)-methylamino]propyl-methylamino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3-[[4-[6-[3-[(2-methoxy-2-oxoethyl)-methylamino]propyl-methylamino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 618.78 g/mol, XLogP of 4.27, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[[4-[6-[3-[(2-methoxy-2-oxoethyl)-methylamino]propyl-methylamino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 118427978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).