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

C25H26N6O3 — CID 171103742

IUPACN-[2-(2-hydroxyethylamino)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1NCCO
InChIInChI=1S/C25H26N6O3/c1-4-24(33)28-20-13-21(23(34-3)14-19(20)26-11-12-32)30-25-27-10-9-18(29-25)17-15-31(2)22-8-6-5-7-16(17)22/h4-10,13-15,26,32H,1,11-12H2,2-3H3,(H,28,33)(H,27,29,30)
InChIKeyUYQUQANJTRXIBF-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.92
Rot. Bonds9

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

N-[2-(2-hydroxyethylamino)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 171103742) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[2-(2-hydroxyethylamino)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(2-hydroxyethylamino)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID171103742
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC NameN-[2-(2-hydroxyethylamino)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1NCCO
InChIInChI=1S/C25H26N6O3/c1-4-24(33)28-20-13-21(23(34-3)14-19(20)26-11-12-32)30-25-27-10-9-18(29-25)17-15-31(2)22-8-6-5-7-16(17)22/h4-10,13-15,26,32H,1,11-12H2,2-3H3,(H,28,33)(H,27,29,30)
InChIKeyUYQUQANJTRXIBF-UHFFFAOYSA-N
XLogP3.92
TPSA113.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
CID 174839946
N-[2-[2-[iodo(methyl)amino]ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 147878256
N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-enamide
CID 118913043
N-[2-[2-(dimethylamino)ethyl-nitrosoamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175665475
2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-methylcarbamic acid
CID 89414732
N-[2-[3-(azetidin-1-yl)azetidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 130412658
CID 145016786
CID 145016786
N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide
CID 118912901
N-[2-[5-(dimethylamino)pent-1-en-2-yl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 146671106
2-chloro-N-[2-[3-(dimethylamino)propylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
CID 175052706
ethyl 2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]-2-(methylamino)acetate
CID 162515198
CID 170567939
CID 170567939

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyethylamino)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-(2-hydroxyethylamino)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 171103742) is N-[2-(2-hydroxyethylamino)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-(2-hydroxyethylamino)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-(2-hydroxyethylamino)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1NCCO.
What is the InChIKey of N-[2-(2-hydroxyethylamino)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is UYQUQANJTRXIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-4-24(33)28-20-13-21(23(34-3)14-19(20)26-11-12-32)30-25-27-10-9-18(29-25)17-15-31(2)22-8-6-5-7-16(17)22/h4-10,13-15,26,32H,1,11-12H2,2-3H3,(H,28,33)(H,27,29,30).
What are the key properties of N-[2-(2-hydroxyethylamino)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-(2-hydroxyethylamino)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 458.52 g/mol, XLogP of 3.92, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxyethylamino)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 171103742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).