tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate

C26H41N9O2 — CID 138616083

IUPACtert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate
SMILESCN1CCN(c2ccc(Nc3ncc(N)c(NC4(CNC(=O)OC(C)(C)C)CCCCC4)n3)nc2)CC1
InChIInChI=1S/C26H41N9O2/c1-25(2,3)37-24(36)30-18-26(10-6-5-7-11-26)33-22-20(27)17-29-23(32-22)31-21-9-8-19(16-28-21)35-14-12-34(4)13-15-35/h8-9,16-17H,5-7,10-15,18,27H2,1-4H3,(H,30,36)(H2,28,29,31,32,33)
InChIKeyGXGCMJNYIYUKBX-UHFFFAOYSA-N
MW511.68 g/mol
LogP3.59
Rot. Bonds7

About tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate

tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate (PubChem CID 138616083) has the molecular formula C26H41N9O2 and a molecular weight of 511.68 g/mol. Its IUPAC name is tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate
PubChem CID138616083
Molecular FormulaC26H41N9O2
Molecular Weight511.68 g/mol
Exact Mass511.34
IUPAC Nametert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate
SMILESCN1CCN(c2ccc(Nc3ncc(N)c(NC4(CNC(=O)OC(C)(C)C)CCCCC4)n3)nc2)CC1
InChIInChI=1S/C26H41N9O2/c1-25(2,3)37-24(36)30-18-26(10-6-5-7-11-26)33-22-20(27)17-29-23(32-22)31-21-9-8-19(16-28-21)35-14-12-34(4)13-15-35/h8-9,16-17H,5-7,10-15,18,27H2,1-4H3,(H,30,36)(H2,28,29,31,32,33)
InChIKeyGXGCMJNYIYUKBX-UHFFFAOYSA-N
XLogP3.59
TPSA133.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.68
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclopentyl]methyl]carbamate
CID 86695607
tert-butyl N-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]carbamate
CID 134605797
tert-butyl 4-[4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 172553739
methyl 3-[2-chloro-4-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]pyrimidin-5-yl]-2-oxopropanoate
CID 159885186
tert-butyl [4-[6-[[4-(cyclopentylamino)-5-formylpyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl] carbonate
CID 87616889
azetidin-1-yl-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-7-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl]methanone
CID 134261149
N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine
CID 138556740
4-[6-[[8-cyclopentyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid
CID 22329866
tert-butyl 4-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 166545860
10-methylidene-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]spiro[3,5,7,8,11-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraene-13,1'-cyclohexane]-4-amine
CID 166686126
tert-butyl 4-[6-[(7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 10195395
N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]thieno[3,2-d]pyrimidin-2-amine
CID 151602434

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate (CID 138616083) is tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate is CN1CCN(c2ccc(Nc3ncc(N)c(NC4(CNC(=O)OC(C)(C)C)CCCCC4)n3)nc2)CC1.
What is the InChIKey of tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate?
The InChIKey is GXGCMJNYIYUKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N9O2/c1-25(2,3)37-24(36)30-18-26(10-6-5-7-11-26)33-22-20(27)17-29-23(32-22)31-21-9-8-19(16-28-21)35-14-12-34(4)13-15-35/h8-9,16-17H,5-7,10-15,18,27H2,1-4H3,(H,30,36)(H2,28,29,31,32,33).
What are the key properties of tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate?
tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate has a molecular weight of 511.68 g/mol, XLogP of 3.59, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 138616083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).