2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-methyl-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C29H34ClN7O2 — CID 155513927

IUPAC2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-methyl-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=C(Cl)C(=O)Nc1cc(Nc2nc(C)cc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H34ClN7O2/c1-18-14-22(21-17-37(6)25-11-9-8-10-20(21)25)33-29(31-18)34-24-15-23(32-28(38)19(2)30)26(16-27(24)39-7)36(5)13-12-35(3)4/h8-11,14-17H,2,12-13H2,1,3-7H3,(H,32,38)(H,31,33,34)
InChIKeyPBKCWNJHEGIOCE-UHFFFAOYSA-N
MW548.09 g/mol
LogP5.38
Rot. Bonds10

About 2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-methyl-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-methyl-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 155513927) has the molecular formula C29H34ClN7O2 and a molecular weight of 548.09 g/mol. Its IUPAC name is 2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-methyl-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-methyl-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID155513927
Molecular FormulaC29H34ClN7O2
Molecular Weight548.09 g/mol
Exact Mass547.25
IUPAC Name2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-methyl-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=C(Cl)C(=O)Nc1cc(Nc2nc(C)cc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H34ClN7O2/c1-18-14-22(21-17-37(6)25-11-9-8-10-20(21)25)33-29(31-18)34-24-15-23(32-28(38)19(2)30)26(16-27(24)39-7)36(5)13-12-35(3)4/h8-11,14-17H,2,12-13H2,1,3-7H3,(H,32,38)(H,31,33,34)
InChIKeyPBKCWNJHEGIOCE-UHFFFAOYSA-N
XLogP5.38
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.09
LogP ≤ 55.38
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-methyl-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of 2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-methyl-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 155513927) is 2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-methyl-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for 2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-methyl-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for 2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-methyl-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=C(Cl)C(=O)Nc1cc(Nc2nc(C)cc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of 2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-methyl-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is PBKCWNJHEGIOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN7O2/c1-18-14-22(21-17-37(6)25-11-9-8-10-20(21)25)33-29(31-18)34-24-15-23(32-28(38)19(2)30)26(16-27(24)39-7)36(5)13-12-35(3)4/h8-11,14-17H,2,12-13H2,1,3-7H3,(H,32,38)(H,31,33,34).
What are the key properties of 2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-methyl-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-methyl-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 548.09 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-methyl-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 155513927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).