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

C26H28N6O3 — CID 155530777

IUPACN-[2-[2-hydroxyethyl(methyl)amino]-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)cc1N(C)CCO
InChIInChI=1S/C26H28N6O3/c1-5-25(34)28-20-14-21(24(35-4)15-23(20)31(2)12-13-33)30-26-27-11-10-19(29-26)18-16-32(3)22-9-7-6-8-17(18)22/h5-11,14-16,33H,1,12-13H2,2-4H3,(H,28,34)(H,27,29,30)
InChIKeyPHDWDKAVJAUZQF-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.94
Rot. Bonds9

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

N-[2-[2-hydroxyethyl(methyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 155530777) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[2-[2-hydroxyethyl(methyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-hydroxyethyl(methyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID155530777
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC NameN-[2-[2-hydroxyethyl(methyl)amino]-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)cc1N(C)CCO
InChIInChI=1S/C26H28N6O3/c1-5-25(34)28-20-14-21(24(35-4)15-23(20)31(2)12-13-33)30-26-27-11-10-19(29-26)18-16-32(3)22-9-7-6-8-17(18)22/h5-11,14-16,33H,1,12-13H2,2-4H3,(H,28,34)(H,27,29,30)
InChIKeyPHDWDKAVJAUZQF-UHFFFAOYSA-N
XLogP3.94
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-hydroxyethyl(methyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-hydroxyethyl(methyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 155530777) is N-[2-[2-hydroxyethyl(methyl)amino]-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-hydroxyethyl(methyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-hydroxyethyl(methyl)amino]-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)cc1N(C)CCO.
What is the InChIKey of N-[2-[2-hydroxyethyl(methyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is PHDWDKAVJAUZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-5-25(34)28-20-14-21(24(35-4)15-23(20)31(2)12-13-33)30-26-27-11-10-19(29-26)18-16-32(3)22-9-7-6-8-17(18)22/h5-11,14-16,33H,1,12-13H2,2-4H3,(H,28,34)(H,27,29,30).
What are the key properties of N-[2-[2-hydroxyethyl(methyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-hydroxyethyl(methyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 472.55 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-hydroxyethyl(methyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 155530777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).