1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde;N-methylsulfanylmethanamine

C26H39N5O3S — CID 142509418

IUPAC1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde;N-methylsulfanylmethanamine
SMILESCNSC.COc1ncc(Nc2cc(C3(C=O)CC3)ccc2N(CC(C)C)C2CCOCC2)cn1
InChIInChI=1S/C24H32N4O3.C2H7NS/c1-17(2)15-28(20-6-10-31-11-7-20)22-5-4-18(24(16-29)8-9-24)12-21(22)27-19-13-25-23(30-3)26-14-19;1-3-4-2/h4-5,12-14,16-17,20,27H,6-11,15H2,1-3H3;3H,1-2H3
InChIKeyVMAIQJHXSIYRLR-UHFFFAOYSA-N
MW501.70 g/mol
LogP4.58
Rot. Bonds10

About 1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde;N-methylsulfanylmethanamine

1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde;N-methylsulfanylmethanamine (PubChem CID 142509418) has the molecular formula C26H39N5O3S and a molecular weight of 501.70 g/mol. Its IUPAC name is 1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde;N-methylsulfanylmethanamine.

Molecular Properties

Compound Name1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde;N-methylsulfanylmethanamine
PubChem CID142509418
Molecular FormulaC26H39N5O3S
Molecular Weight501.70 g/mol
Exact Mass501.28
IUPAC Name1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde;N-methylsulfanylmethanamine
SMILESCNSC.COc1ncc(Nc2cc(C3(C=O)CC3)ccc2N(CC(C)C)C2CCOCC2)cn1
InChIInChI=1S/C24H32N4O3.C2H7NS/c1-17(2)15-28(20-6-10-31-11-7-20)22-5-4-18(24(16-29)8-9-24)12-21(22)27-19-13-25-23(30-3)26-14-19;1-3-4-2/h4-5,12-14,16-17,20,27H,6-11,15H2,1-3H3;3H,1-2H3
InChIKeyVMAIQJHXSIYRLR-UHFFFAOYSA-N
XLogP4.58
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.70
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde
CID 137393302
1-[1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropyl]ethanone
CID 157217063
1-[4-[(5-ethyl-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropane-1-carbaldehyde;methane
CID 142509422
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoic acid
CID 122587349
[1-[3-(2,4-difluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate
CID 153448572
methyl (3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoate
CID 135172012
1-[5-amino-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]cyclopropane-1-carbaldehyde;methoxyethane
CID 142509439
[1-[3-(4-chloro-2-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate
CID 153448562
(3R)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587379
(3S)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122586355
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid
CID 135153204
(3R)-3-[3-[(2-carbamoylpyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
CID 135172198

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde;N-methylsulfanylmethanamine?
The IUPAC name of 1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde;N-methylsulfanylmethanamine (CID 142509418) is 1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde;N-methylsulfanylmethanamine.
What is the SMILES notation for 1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde;N-methylsulfanylmethanamine?
The canonical SMILES for 1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde;N-methylsulfanylmethanamine is CNSC.COc1ncc(Nc2cc(C3(C=O)CC3)ccc2N(CC(C)C)C2CCOCC2)cn1.
What is the InChIKey of 1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde;N-methylsulfanylmethanamine?
The InChIKey is VMAIQJHXSIYRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3.C2H7NS/c1-17(2)15-28(20-6-10-31-11-7-20)22-5-4-18(24(16-29)8-9-24)12-21(22)27-19-13-25-23(30-3)26-14-19;1-3-4-2/h4-5,12-14,16-17,20,27H,6-11,15H2,1-3H3;3H,1-2H3.
What are the key properties of 1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde;N-methylsulfanylmethanamine?
1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde;N-methylsulfanylmethanamine has a molecular weight of 501.70 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde;N-methylsulfanylmethanamine is sourced from PubChem (CID 142509418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).