N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide

C30H33N7O2 — CID 176522265

IUPACN-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide
SMILESC=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC(N(C)C)C1
InChIInChI=1S/C30H33N7O2/c1-6-9-29(38)32-24-16-25(28(39-5)17-27(24)37-15-13-20(18-37)35(2)3)34-30-31-14-12-23(33-30)22-19-36(4)26-11-8-7-10-21(22)26/h7-12,14,16-17,19-20H,1,13,15,18H2,2-5H3,(H,32,38)(H,31,33,34)
InChIKeyWAKHXUADXXTOJR-UHFFFAOYSA-N
MW523.64 g/mol
LogP4.81
Rot. Bonds8

About N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide

N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide (PubChem CID 176522265) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide.

Molecular Properties

Compound NameN-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide
PubChem CID176522265
Molecular FormulaC30H33N7O2
Molecular Weight523.64 g/mol
Exact Mass523.27
IUPAC NameN-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide
SMILESC=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC(N(C)C)C1
InChIInChI=1S/C30H33N7O2/c1-6-9-29(38)32-24-16-25(28(39-5)17-27(24)37-15-13-20(18-37)35(2)3)34-30-31-14-12-23(33-30)22-19-36(4)26-11-8-7-10-21(22)26/h7-12,14,16-17,19-20H,1,13,15,18H2,2-5H3,(H,32,38)(H,31,33,34)
InChIKeyWAKHXUADXXTOJR-UHFFFAOYSA-N
XLogP4.81
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.81
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-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide?
The IUPAC name of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide (CID 176522265) is N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide.
What is the SMILES notation for N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide?
The canonical SMILES for N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide is C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC(N(C)C)C1.
What is the InChIKey of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide?
The InChIKey is WAKHXUADXXTOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-6-9-29(38)32-24-16-25(28(39-5)17-27(24)37-15-13-20(18-37)35(2)3)34-30-31-14-12-23(33-30)22-19-36(4)26-11-8-7-10-21(22)26/h7-12,14,16-17,19-20H,1,13,15,18H2,2-5H3,(H,32,38)(H,31,33,34).
What are the key properties of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide?
N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide has a molecular weight of 523.64 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide is sourced from PubChem (CID 176522265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).