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

C34H37N7O2 — CID 118618174

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-2-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3c(-c4ccccc4)n(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C34H37N7O2/c1-7-31(42)36-26-21-27(30(43-6)22-29(26)40(4)20-19-39(2)3)38-34-35-18-17-25(37-34)32-24-15-11-12-16-28(24)41(5)33(32)23-13-9-8-10-14-23/h7-18,21-22H,1,19-20H2,2-6H3,(H,36,42)(H,35,37,38)
InChIKeyPOQQAMHSLBUZFZ-UHFFFAOYSA-N
MW575.72 g/mol
LogP6.18
Rot. Bonds11

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-2-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 118618174) has the molecular formula C34H37N7O2 and a molecular weight of 575.72 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-2-phenylindol-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-2-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID118618174
Molecular FormulaC34H37N7O2
Molecular Weight575.72 g/mol
Exact Mass575.30
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-2-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3c(-c4ccccc4)n(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C34H37N7O2/c1-7-31(42)36-26-21-27(30(43-6)22-29(26)40(4)20-19-39(2)3)38-34-35-18-17-25(37-34)32-24-15-11-12-16-28(24)41(5)33(32)23-13-9-8-10-14-23/h7-18,21-22H,1,19-20H2,2-6H3,(H,36,42)(H,35,37,38)
InChIKeyPOQQAMHSLBUZFZ-UHFFFAOYSA-N
XLogP6.18
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 56.18
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-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-2-phenylindol-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-2-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 118618174) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-2-phenylindol-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-2-phenylindol-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-2-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3c(-c4ccccc4)n(C)c4ccccc34)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-2-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is POQQAMHSLBUZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O2/c1-7-31(42)36-26-21-27(30(43-6)22-29(26)40(4)20-19-39(2)3)38-34-35-18-17-25(37-34)32-24-15-11-12-16-28(24)41(5)33(32)23-13-9-8-10-14-23/h7-18,21-22H,1,19-20H2,2-6H3,(H,36,42)(H,35,37,38).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-2-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-2-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 575.72 g/mol, XLogP of 6.18, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methyl-2-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 118618174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).