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

C34H37N7O2 — CID 162515212

IUPACN-[2-[2-[benzyl(methyl)amino]ethyl-methylamino]-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)CCN(C)Cc1ccccc1
InChIInChI=1S/C34H37N7O2/c1-6-33(42)36-28-20-29(32(43-5)21-31(28)40(3)19-18-39(2)22-24-12-8-7-9-13-24)38-34-35-17-16-27(37-34)26-23-41(4)30-15-11-10-14-25(26)30/h6-17,20-21,23H,1,18-19,22H2,2-5H3,(H,36,42)(H,35,37,38)
InChIKeyRKLVWJZDKNYYDZ-UHFFFAOYSA-N
MW575.72 g/mol
LogP6.08
Rot. Bonds12

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

N-[2-[2-[benzyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 162515212) has the molecular formula C34H37N7O2 and a molecular weight of 575.72 g/mol. Its IUPAC name is N-[2-[2-[benzyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-[benzyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID162515212
Molecular FormulaC34H37N7O2
Molecular Weight575.72 g/mol
Exact Mass575.30
IUPAC NameN-[2-[2-[benzyl(methyl)amino]ethyl-methylamino]-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)CCN(C)Cc1ccccc1
InChIInChI=1S/C34H37N7O2/c1-6-33(42)36-28-20-29(32(43-5)21-31(28)40(3)19-18-39(2)22-24-12-8-7-9-13-24)38-34-35-17-16-27(37-34)26-23-41(4)30-15-11-10-14-25(26)30/h6-17,20-21,23H,1,18-19,22H2,2-5H3,(H,36,42)(H,35,37,38)
InChIKeyRKLVWJZDKNYYDZ-UHFFFAOYSA-N
XLogP6.08
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 56.08
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 N-[2-[2-[benzyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-[benzyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 162515212) is N-[2-[2-[benzyl(methyl)amino]ethyl-methylamino]-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-[benzyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-[benzyl(methyl)amino]ethyl-methylamino]-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)CCN(C)Cc1ccccc1.
What is the InChIKey of N-[2-[2-[benzyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is RKLVWJZDKNYYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O2/c1-6-33(42)36-28-20-29(32(43-5)21-31(28)40(3)19-18-39(2)22-24-12-8-7-9-13-24)38-34-35-17-16-27(37-34)26-23-41(4)30-15-11-10-14-25(26)30/h6-17,20-21,23H,1,18-19,22H2,2-5H3,(H,36,42)(H,35,37,38).
What are the key properties of N-[2-[2-[benzyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-[benzyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 575.72 g/mol, XLogP of 6.08, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[benzyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 162515212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).