tert-butyl 4-[5-[[6-[2-(hydroxymethyl)-3-methylmorpholin-4-yl]-2-methoxypyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidine-1-carboxylate

C29H42N6O5 — CID 135278565

IUPACtert-butyl 4-[5-[[6-[2-(hydroxymethyl)-3-methylmorpholin-4-yl]-2-methoxypyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidine-1-carboxylate
SMILES[H]/N=C/c1cc(C)c(C2CCN(C(=O)OC(C)(C)C)CC2)cc1Nc1cc(N2CCOC(CO)C2C)nc(OC)n1
InChIInChI=1S/C29H42N6O5/c1-18-13-21(16-30)23(14-22(18)20-7-9-34(10-8-20)28(37)40-29(3,4)5)31-25-15-26(33-27(32-25)38-6)35-11-12-39-24(17-36)19(35)2/h13-16,19-20,24,30,36H,7-12,17H2,1-6H3,(H,31,32,33)/b30-16+
InChIKeyNBMSXIDUKDDHIF-OKCVXOCRSA-N
MW554.69 g/mol
LogP4.24
Rot. Bonds7

About tert-butyl 4-[5-[[6-[2-(hydroxymethyl)-3-methylmorpholin-4-yl]-2-methoxypyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidine-1-carboxylate

tert-butyl 4-[5-[[6-[2-(hydroxymethyl)-3-methylmorpholin-4-yl]-2-methoxypyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidine-1-carboxylate (PubChem CID 135278565) has the molecular formula C29H42N6O5 and a molecular weight of 554.69 g/mol. Its IUPAC name is tert-butyl 4-[5-[[6-[2-(hydroxymethyl)-3-methylmorpholin-4-yl]-2-methoxypyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[6-[2-(hydroxymethyl)-3-methylmorpholin-4-yl]-2-methoxypyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidine-1-carboxylate
PubChem CID135278565
Molecular FormulaC29H42N6O5
Molecular Weight554.69 g/mol
Exact Mass554.32
IUPAC Nametert-butyl 4-[5-[[6-[2-(hydroxymethyl)-3-methylmorpholin-4-yl]-2-methoxypyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidine-1-carboxylate
SMILES[H]/N=C/c1cc(C)c(C2CCN(C(=O)OC(C)(C)C)CC2)cc1Nc1cc(N2CCOC(CO)C2C)nc(OC)n1
InChIInChI=1S/C29H42N6O5/c1-18-13-21(16-30)23(14-22(18)20-7-9-34(10-8-20)28(37)40-29(3,4)5)31-25-15-26(33-27(32-25)38-6)35-11-12-39-24(17-36)19(35)2/h13-16,19-20,24,30,36H,7-12,17H2,1-6H3,(H,31,32,33)/b30-16+
InChIKeyNBMSXIDUKDDHIF-OKCVXOCRSA-N
XLogP4.24
TPSA133.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[5-[[6-[2-(hydroxymethyl)-3-methylmorpholin-4-yl]-2-methoxypyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidine-1-carboxylate with MolForge

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Related Compounds

N-[2-methanimidoyl-4-methyl-5-[1-(oxolan-3-yl)piperidin-4-yl]phenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine
CID 135273877
tert-butyl 4-[1-[2-methoxy-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
CID 126485892
[4-[6-[2-methanimidoyl-4-methyl-5-[2-methyl-1-(oxetan-3-yl)piperidin-4-yl]anilino]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol
CID 135278541
tert-butyl 4-[1-[6-(2-acetylmorpholin-4-yl)-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
CID 135279339
tert-butyl 4-[1-[2-methoxy-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
CID 135273745
N-[2-methanimidoyl-4-methyl-5-[2-methyl-1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-methyl-6-morpholin-4-ylpyrimidin-4-amine
CID 135278572
tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
CID 135262508
tert-butyl (3S,4R)-3-fluoro-4-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
CID 142743296
tert-butyl 4-(2-fluoro-4-methoxycarbonyl-5-methylphenyl)piperidine-1-carboxylate
CID 166077537
1-[6-[5-(6-fluoro-1-methyl-2,3,4,7-tetrahydroazepin-4-yl)-2-methanimidoyl-4-methylanilino]-2-methylpyrimidin-4-yl]-3-(hydroxymethyl)piperidin-4-one
CID 155469044
tert-butyl (2S)-2-(hydroxymethyl)-3-methylmorpholine-4-carboxylate
CID 175950110
tert-butyl 4-[3-[4-methanimidoyl-3-[(3-methoxycyclobutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 142338179

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[6-[2-(hydroxymethyl)-3-methylmorpholin-4-yl]-2-methoxypyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[6-[2-(hydroxymethyl)-3-methylmorpholin-4-yl]-2-methoxypyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidine-1-carboxylate (CID 135278565) is tert-butyl 4-[5-[[6-[2-(hydroxymethyl)-3-methylmorpholin-4-yl]-2-methoxypyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[6-[2-(hydroxymethyl)-3-methylmorpholin-4-yl]-2-methoxypyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[6-[2-(hydroxymethyl)-3-methylmorpholin-4-yl]-2-methoxypyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidine-1-carboxylate is [H]/N=C/c1cc(C)c(C2CCN(C(=O)OC(C)(C)C)CC2)cc1Nc1cc(N2CCOC(CO)C2C)nc(OC)n1.
What is the InChIKey of tert-butyl 4-[5-[[6-[2-(hydroxymethyl)-3-methylmorpholin-4-yl]-2-methoxypyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidine-1-carboxylate?
The InChIKey is NBMSXIDUKDDHIF-OKCVXOCRSA-N. The full InChI is InChI=1S/C29H42N6O5/c1-18-13-21(16-30)23(14-22(18)20-7-9-34(10-8-20)28(37)40-29(3,4)5)31-25-15-26(33-27(32-25)38-6)35-11-12-39-24(17-36)19(35)2/h13-16,19-20,24,30,36H,7-12,17H2,1-6H3,(H,31,32,33)/b30-16+.
What are the key properties of tert-butyl 4-[5-[[6-[2-(hydroxymethyl)-3-methylmorpholin-4-yl]-2-methoxypyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidine-1-carboxylate?
tert-butyl 4-[5-[[6-[2-(hydroxymethyl)-3-methylmorpholin-4-yl]-2-methoxypyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidine-1-carboxylate has a molecular weight of 554.69 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[6-[2-(hydroxymethyl)-3-methylmorpholin-4-yl]-2-methoxypyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 135278565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).