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

C28H29N5O4S — CID 162653397

IUPACN-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(2-methylsulfinylethoxy)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1OCCS(C)=O
InChIInChI=1S/C28H29N5O4S/c1-4-27(34)30-23-15-22(25(36-2)16-26(23)37-13-14-38(3)35)32-28-29-12-11-21(31-28)20-17-33(18-9-10-18)24-8-6-5-7-19(20)24/h4-8,11-12,15-18H,1,9-10,13-14H2,2-3H3,(H,30,34)(H,29,31,32)
InChIKeyQABLHOIDLNNPTB-UHFFFAOYSA-N
MW531.64 g/mol
LogP5.07
Rot. Bonds11

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

N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(2-methylsulfinylethoxy)phenyl]prop-2-enamide (PubChem CID 162653397) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(2-methylsulfinylethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(2-methylsulfinylethoxy)phenyl]prop-2-enamide
PubChem CID162653397
Molecular FormulaC28H29N5O4S
Molecular Weight531.64 g/mol
Exact Mass531.19
IUPAC NameN-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(2-methylsulfinylethoxy)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1OCCS(C)=O
InChIInChI=1S/C28H29N5O4S/c1-4-27(34)30-23-15-22(25(36-2)16-26(23)37-13-14-38(3)35)32-28-29-12-11-21(31-28)20-17-33(18-9-10-18)24-8-6-5-7-19(20)24/h4-8,11-12,15-18H,1,9-10,13-14H2,2-3H3,(H,30,34)(H,29,31,32)
InChIKeyQABLHOIDLNNPTB-UHFFFAOYSA-N
XLogP5.07
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-(3-methylsulfinylpropoxy)phenyl]prop-2-enamide
CID 162652360
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
N-[2-fluoro-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide
CID 155232052

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(2-methylsulfinylethoxy)phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(2-methylsulfinylethoxy)phenyl]prop-2-enamide (CID 162653397) is N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(2-methylsulfinylethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(2-methylsulfinylethoxy)phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(2-methylsulfinylethoxy)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1OCCS(C)=O.
What is the InChIKey of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(2-methylsulfinylethoxy)phenyl]prop-2-enamide?
The InChIKey is QABLHOIDLNNPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4S/c1-4-27(34)30-23-15-22(25(36-2)16-26(23)37-13-14-38(3)35)32-28-29-12-11-21(31-28)20-17-33(18-9-10-18)24-8-6-5-7-19(20)24/h4-8,11-12,15-18H,1,9-10,13-14H2,2-3H3,(H,30,34)(H,29,31,32).
What are the key properties of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(2-methylsulfinylethoxy)phenyl]prop-2-enamide?
N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(2-methylsulfinylethoxy)phenyl]prop-2-enamide has a molecular weight of 531.64 g/mol, XLogP of 5.07, 11 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-(2-methylsulfinylethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 162653397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).