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

C32H37N9O2 — CID 130201834

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-methyl-6-(1-methylpyrazol-4-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cc(-c5cnn(C)c5)ccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C32H37N9O2/c1-8-31(42)35-26-16-27(30(43-7)17-29(26)39(4)14-13-38(2)3)37-32-33-12-11-25(36-32)24-20-40(5)28-15-21(9-10-23(24)28)22-18-34-41(6)19-22/h8-12,15-20H,1,13-14H2,2-7H3,(H,35,42)(H,33,36,37)
InChIKeyRKRVABRGLJBGOI-UHFFFAOYSA-N
MW579.71 g/mol
LogP4.91
Rot. Bonds11

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-methyl-6-(1-methylpyrazol-4-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 130201834) has the molecular formula C32H37N9O2 and a molecular weight of 579.71 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-methyl-6-(1-methylpyrazol-4-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-methyl-6-(1-methylpyrazol-4-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID130201834
Molecular FormulaC32H37N9O2
Molecular Weight579.71 g/mol
Exact Mass579.31
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-methyl-6-(1-methylpyrazol-4-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cc(-c5cnn(C)c5)ccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C32H37N9O2/c1-8-31(42)35-26-16-27(30(43-7)17-29(26)39(4)14-13-38(2)3)37-32-33-12-11-25(36-32)24-20-40(5)28-15-21(9-10-23(24)28)22-18-34-41(6)19-22/h8-12,15-20H,1,13-14H2,2-7H3,(H,35,42)(H,33,36,37)
InChIKeyRKRVABRGLJBGOI-UHFFFAOYSA-N
XLogP4.91
TPSA105.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.71
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-methyl-6-(1-methylpyrazol-4-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-methyl-6-(1-methylpyrazol-4-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 130201834) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-methyl-6-(1-methylpyrazol-4-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-methyl-6-(1-methylpyrazol-4-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-methyl-6-(1-methylpyrazol-4-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cc(-c5cnn(C)c5)ccc34)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-methyl-6-(1-methylpyrazol-4-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is RKRVABRGLJBGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N9O2/c1-8-31(42)35-26-16-27(30(43-7)17-29(26)39(4)14-13-38(2)3)37-32-33-12-11-25(36-32)24-20-40(5)28-15-21(9-10-23(24)28)22-18-34-41(6)19-22/h8-12,15-20H,1,13-14H2,2-7H3,(H,35,42)(H,33,36,37).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-methyl-6-(1-methylpyrazol-4-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-methyl-6-(1-methylpyrazol-4-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 579.71 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-methyl-6-(1-methylpyrazol-4-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 130201834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).