methyl N-[4-[5-methanimidoyl-2-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]carbamate;molecular hydrogen

C23H32N6O4 — CID 143994354

IUPACmethyl N-[4-[5-methanimidoyl-2-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]carbamate;molecular hydrogen
SMILES[H]/N=C/c1c(NC2CCOCC2)nc(N2CCOC[C@H]2C)nc1-c1ccc(NC(=O)OC)cc1.[H][H]
InChIInChI=1S/C23H30N6O4.H2/c1-15-14-33-12-9-29(15)22-27-20(16-3-5-17(6-4-16)26-23(30)31-2)19(13-24)21(28-22)25-18-7-10-32-11-8-18;/h3-6,13,15,18,24H,7-12,14H2,1-2H3,(H,26,30)(H,25,27,28);1H/b24-13+;/t15-;/m1./s1
InChIKeyOHGYAJXCCAZVCS-NIIRKECISA-N
MW456.55 g/mol
LogP3.38
Rot. Bonds6

About methyl N-[4-[5-methanimidoyl-2-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]carbamate;molecular hydrogen

methyl N-[4-[5-methanimidoyl-2-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]carbamate;molecular hydrogen (PubChem CID 143994354) has the molecular formula C23H32N6O4 and a molecular weight of 456.55 g/mol. Its IUPAC name is methyl N-[4-[5-methanimidoyl-2-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]carbamate;molecular hydrogen.

Molecular Properties

Compound Namemethyl N-[4-[5-methanimidoyl-2-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]carbamate;molecular hydrogen
PubChem CID143994354
Molecular FormulaC23H32N6O4
Molecular Weight456.55 g/mol
Exact Mass456.25
IUPAC Namemethyl N-[4-[5-methanimidoyl-2-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]carbamate;molecular hydrogen
SMILES[H]/N=C/c1c(NC2CCOCC2)nc(N2CCOC[C@H]2C)nc1-c1ccc(NC(=O)OC)cc1.[H][H]
InChIInChI=1S/C23H30N6O4.H2/c1-15-14-33-12-9-29(15)22-27-20(16-3-5-17(6-4-16)26-23(30)31-2)19(13-24)21(28-22)25-18-7-10-32-11-8-18;/h3-6,13,15,18,24H,7-12,14H2,1-2H3,(H,26,30)(H,25,27,28);1H/b24-13+;/t15-;/m1./s1
InChIKeyOHGYAJXCCAZVCS-NIIRKECISA-N
XLogP3.38
TPSA121.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-[4-[2-[(3R)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea
CID 66559012
1-cyclopropyl-3-[4-[6-cyclopropyl-2-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea
CID 70818813
1-cyclopropyl-3-[4-[6-(3-methoxypropanoyl)-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea
CID 66559096
ethyl N-[4-[2-(3-methylmorpholin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate
CID 77141517
phenyl N-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate
CID 86721728
tert-butyl 4-[[6-(2-aminopyrimidin-5-yl)-5-methanimidoyl-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 163967787
1-[4-[6-(2-cyanoacetyl)-2-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]-3-cyclopropylurea
CID 70818075
1-cyclopropyl-3-[4-[2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]phenyl]urea
CID 53380860
[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]methanol
CID 130239218
1-(4-acetylphenyl)-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 66585679
1-cyclopropyl-3-[4-[6-[3-(dimethylamino)propanoyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea
CID 66559007
3-amino-N-[4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]phenyl]cyclobutane-1-carboxamide
CID 176647447

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[5-methanimidoyl-2-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]carbamate;molecular hydrogen?
The IUPAC name of methyl N-[4-[5-methanimidoyl-2-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]carbamate;molecular hydrogen (CID 143994354) is methyl N-[4-[5-methanimidoyl-2-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]carbamate;molecular hydrogen.
What is the SMILES notation for methyl N-[4-[5-methanimidoyl-2-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]carbamate;molecular hydrogen?
The canonical SMILES for methyl N-[4-[5-methanimidoyl-2-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]carbamate;molecular hydrogen is [H]/N=C/c1c(NC2CCOCC2)nc(N2CCOC[C@H]2C)nc1-c1ccc(NC(=O)OC)cc1.[H][H].
What is the InChIKey of methyl N-[4-[5-methanimidoyl-2-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]carbamate;molecular hydrogen?
The InChIKey is OHGYAJXCCAZVCS-NIIRKECISA-N. The full InChI is InChI=1S/C23H30N6O4.H2/c1-15-14-33-12-9-29(15)22-27-20(16-3-5-17(6-4-16)26-23(30)31-2)19(13-24)21(28-22)25-18-7-10-32-11-8-18;/h3-6,13,15,18,24H,7-12,14H2,1-2H3,(H,26,30)(H,25,27,28);1H/b24-13+;/t15-;/m1./s1.
What are the key properties of methyl N-[4-[5-methanimidoyl-2-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]carbamate;molecular hydrogen?
methyl N-[4-[5-methanimidoyl-2-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]carbamate;molecular hydrogen has a molecular weight of 456.55 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[5-methanimidoyl-2-[(3R)-3-methylmorpholin-4-yl]-6-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]carbamate;molecular hydrogen is sourced from PubChem (CID 143994354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).