N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide

C29H31N5O4S — CID 162652360

IUPACN-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1OCCCS(C)=O
InChIInChI=1S/C29H31N5O4S/c1-4-28(35)31-24-16-23(26(37-2)17-27(24)38-14-7-15-39(3)36)33-29-30-13-12-22(32-29)21-18-34(19-10-11-19)25-9-6-5-8-20(21)25/h4-6,8-9,12-13,16-19H,1,7,10-11,14-15H2,2-3H3,(H,31,35)(H,30,32,33)
InChIKeyLYGRWOBRWSBMPL-UHFFFAOYSA-N
MW545.67 g/mol
LogP5.46
Rot. Bonds12

About N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide

N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide (PubChem CID 162652360) has the molecular formula C29H31N5O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide
PubChem CID162652360
Molecular FormulaC29H31N5O4S
Molecular Weight545.67 g/mol
Exact Mass545.21
IUPAC NameN-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1OCCCS(C)=O
InChIInChI=1S/C29H31N5O4S/c1-4-28(35)31-24-16-23(26(37-2)17-27(24)38-14-7-15-39(3)36)33-29-30-13-12-22(32-29)21-18-34(19-10-11-19)25-9-6-5-8-20(21)25/h4-6,8-9,12-13,16-19H,1,7,10-11,14-15H2,2-3H3,(H,31,35)(H,30,32,33)
InChIKeyLYGRWOBRWSBMPL-UHFFFAOYSA-N
XLogP5.46
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.67
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 155548426
N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(2-methylsulfanylethoxy)phenyl]prop-2-enamide
CID 162649561
N-[5-[[5-chloro-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethylsulfinyl]-4-methoxyphenyl]prop-2-enamide
CID 162650579
N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(2-methylsulfinylethoxy)phenyl]prop-2-enamide
CID 162653397
N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-thiomorpholin-4-ylphenyl]prop-2-enamide
CID 162656385
N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 162664111
N-[5-[[5-chloro-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethylsulfanyl]-4-methoxyphenyl]prop-2-enamide
CID 162664930
N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(2-methylsulfinylethyl)amino]phenyl]prop-2-enamide
CID 162667357
N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethylsulfanyl]-4-methoxyphenyl]prop-2-enamide
CID 162673384
N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethylsulfinyl]-4-methoxyphenyl]prop-2-enamide
CID 162674239
N-[2-[2-(dimethylamino)ethylsulfanyl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 121396150
N-[2-[2-(dimethylamino)ethylsulfinyl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 141509386

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide (CID 162652360) is N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1OCCCS(C)=O.
What is the InChIKey of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide?
The InChIKey is LYGRWOBRWSBMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-4-28(35)31-24-16-23(26(37-2)17-27(24)38-14-7-15-39(3)36)33-29-30-13-12-22(32-29)21-18-34(19-10-11-19)25-9-6-5-8-20(21)25/h4-6,8-9,12-13,16-19H,1,7,10-11,14-15H2,2-3H3,(H,31,35)(H,30,32,33).
What are the key properties of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide?
N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide has a molecular weight of 545.67 g/mol, XLogP of 5.46, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 162652360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).