1-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde

C26H35N3O3 — CID 137393302

IUPAC1-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde
SMILESCOCc1ccc(Nc2cc(C3(C=O)CC3)ccc2N(CC(C)C)C2CCOCC2)cn1
InChIInChI=1S/C26H35N3O3/c1-19(2)16-29(23-8-12-32-13-9-23)25-7-4-20(26(18-30)10-11-26)14-24(25)28-21-5-6-22(17-31-3)27-15-21/h4-7,14-15,18-19,23,28H,8-13,16-17H2,1-3H3
InChIKeyQYUDQPRPGVOKAL-UHFFFAOYSA-N
MW437.58 g/mol
LogP4.84
Rot. Bonds10

About 1-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde

1-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde (PubChem CID 137393302) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 1-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name1-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde
PubChem CID137393302
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name1-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde
SMILESCOCc1ccc(Nc2cc(C3(C=O)CC3)ccc2N(CC(C)C)C2CCOCC2)cn1
InChIInChI=1S/C26H35N3O3/c1-19(2)16-29(23-8-12-32-13-9-23)25-7-4-20(26(18-30)10-11-26)14-24(25)28-21-5-6-22(17-31-3)27-15-21/h4-7,14-15,18-19,23,28H,8-13,16-17H2,1-3H3
InChIKeyQYUDQPRPGVOKAL-UHFFFAOYSA-N
XLogP4.84
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde;N-methylsulfanylmethanamine
CID 142509418
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
1-[5-amino-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]cyclopropane-1-carbaldehyde;methoxyethane
CID 142509439
[1-[3-(2,4-difluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate
CID 153448572
[1-[3-(4-chloro-2-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate
CID 153448562
methyl (3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoate
CID 135172012
(3R)-3-[3-[(2-carbamoylpyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
CID 135172198
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid
CID 135153204
methyl 1-[3-[(cyclopropanecarbonylamino)carbamothioylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carboxylate
CID 137373217
methyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135171856
methyl 1-[5-[2-methylpropyl(oxan-4-yl)amino]-4-nitro-2-pyridinyl]cyclopropane-1-carboxylate
CID 137373308

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde?
The IUPAC name of 1-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde (CID 137393302) is 1-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde.
What is the SMILES notation for 1-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde?
The canonical SMILES for 1-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde is COCc1ccc(Nc2cc(C3(C=O)CC3)ccc2N(CC(C)C)C2CCOCC2)cn1.
What is the InChIKey of 1-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde?
The InChIKey is QYUDQPRPGVOKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-19(2)16-29(23-8-12-32-13-9-23)25-7-4-20(26(18-30)10-11-26)14-24(25)28-21-5-6-22(17-31-3)27-15-21/h4-7,14-15,18-19,23,28H,8-13,16-17H2,1-3H3.
What are the key properties of 1-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde?
1-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde has a molecular weight of 437.58 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 137393302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).