N-ethyl-N-[[4-[2-(methylamino)ethyl]morpholin-3-yl]methyl]-5-(methylideneamino)-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpyrimidin-4-amine

C29H41N9O2 — CID 168921087

IUPACN-ethyl-N-[[4-[2-(methylamino)ethyl]morpholin-3-yl]methyl]-5-(methylideneamino)-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpyrimidin-4-amine
SMILESC=Nc1c(N2CCOCC2)nc(-c2cccc(-c3ccn(C)n3)c2)nc1N(CC)CC1COCCN1CCNC
InChIInChI=1S/C29H41N9O2/c1-5-36(20-24-21-40-18-13-37(24)12-10-30-2)28-26(31-3)29(38-14-16-39-17-15-38)33-27(32-28)23-8-6-7-22(19-23)25-9-11-35(4)34-25/h6-9,11,19,24,30H,3,5,10,12-18,20-21H2,1-2,4H3
InChIKeyXRYXRMYDTRVRMT-UHFFFAOYSA-N
MW547.71 g/mol
LogP2.46
Rot. Bonds11

About N-ethyl-N-[[4-[2-(methylamino)ethyl]morpholin-3-yl]methyl]-5-(methylideneamino)-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpyrimidin-4-amine

N-ethyl-N-[[4-[2-(methylamino)ethyl]morpholin-3-yl]methyl]-5-(methylideneamino)-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpyrimidin-4-amine (PubChem CID 168921087) has the molecular formula C29H41N9O2 and a molecular weight of 547.71 g/mol. Its IUPAC name is N-ethyl-N-[[4-[2-(methylamino)ethyl]morpholin-3-yl]methyl]-5-(methylideneamino)-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-N-[[4-[2-(methylamino)ethyl]morpholin-3-yl]methyl]-5-(methylideneamino)-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpyrimidin-4-amine
PubChem CID168921087
Molecular FormulaC29H41N9O2
Molecular Weight547.71 g/mol
Exact Mass547.34
IUPAC NameN-ethyl-N-[[4-[2-(methylamino)ethyl]morpholin-3-yl]methyl]-5-(methylideneamino)-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpyrimidin-4-amine
SMILESC=Nc1c(N2CCOCC2)nc(-c2cccc(-c3ccn(C)n3)c2)nc1N(CC)CC1COCCN1CCNC
InChIInChI=1S/C29H41N9O2/c1-5-36(20-24-21-40-18-13-37(24)12-10-30-2)28-26(31-3)29(38-14-16-39-17-15-38)33-27(32-28)23-8-6-7-22(19-23)25-9-11-35(4)34-25/h6-9,11,19,24,30H,3,5,10,12-18,20-21H2,1-2,4H3
InChIKeyXRYXRMYDTRVRMT-UHFFFAOYSA-N
XLogP2.46
TPSA96.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.71
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-ethyl-N-[[4-[2-(methylamino)ethyl]morpholin-3-yl]methyl]-5-(methylideneamino)-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpyrimidin-4-amine with MolForge

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Related Compounds

4-[9-ethyl-8-iodo-2-[3-(1-methylpyrazol-3-yl)phenyl]purin-6-yl]morpholine
CID 168921038
1-[9-ethyl-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpurin-8-yl]cyclobutan-1-ol
CID 168921626
N,N-diethyl-6-morpholin-4-yl-2-phenylpyrimidin-4-amine
CID 112880527
2,4-bis(1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine
CID 140595761
[2-[3-(1-methylpyrazol-3-yl)phenyl]pyrimidin-4-yl]methanol
CID 172812427
N-methyl-2-[7-morpholin-4-yl-5-[3-[3-(trifluoromethoxy)phenyl]pyrazol-1-yl]imidazo[4,5-b]pyridin-3-yl]ethanamine
CID 172568584
2-[4-[3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]propane-1,2-diol
CID 170269025
4-[2-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]morpholine
CID 42635323
4-[2-(5-methyl-3-phenylpyrazol-1-yl)-6-[2-(1-methylpyrazol-3-yl)ethyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]morpholine
CID 156832307
1-methyl-3-[3-(3-methylphenyl)phenyl]pyrazole
CID 137458249
N-cyclopropyl-2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine-6-carboxamide
CID 168728145
3-[7-[(dimethylamino)methyl]-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol
CID 42632987

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[4-[2-(methylamino)ethyl]morpholin-3-yl]methyl]-5-(methylideneamino)-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpyrimidin-4-amine?
The IUPAC name of N-ethyl-N-[[4-[2-(methylamino)ethyl]morpholin-3-yl]methyl]-5-(methylideneamino)-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpyrimidin-4-amine (CID 168921087) is N-ethyl-N-[[4-[2-(methylamino)ethyl]morpholin-3-yl]methyl]-5-(methylideneamino)-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-ethyl-N-[[4-[2-(methylamino)ethyl]morpholin-3-yl]methyl]-5-(methylideneamino)-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-ethyl-N-[[4-[2-(methylamino)ethyl]morpholin-3-yl]methyl]-5-(methylideneamino)-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpyrimidin-4-amine is C=Nc1c(N2CCOCC2)nc(-c2cccc(-c3ccn(C)n3)c2)nc1N(CC)CC1COCCN1CCNC.
What is the InChIKey of N-ethyl-N-[[4-[2-(methylamino)ethyl]morpholin-3-yl]methyl]-5-(methylideneamino)-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is XRYXRMYDTRVRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N9O2/c1-5-36(20-24-21-40-18-13-37(24)12-10-30-2)28-26(31-3)29(38-14-16-39-17-15-38)33-27(32-28)23-8-6-7-22(19-23)25-9-11-35(4)34-25/h6-9,11,19,24,30H,3,5,10,12-18,20-21H2,1-2,4H3.
What are the key properties of N-ethyl-N-[[4-[2-(methylamino)ethyl]morpholin-3-yl]methyl]-5-(methylideneamino)-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpyrimidin-4-amine?
N-ethyl-N-[[4-[2-(methylamino)ethyl]morpholin-3-yl]methyl]-5-(methylideneamino)-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 547.71 g/mol, XLogP of 2.46, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[4-[2-(methylamino)ethyl]morpholin-3-yl]methyl]-5-(methylideneamino)-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 168921087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).