N-[1-[2-(dimethylamino)ethyl]-5-[[4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-2-yl]amino]indazol-7-yl]-3-methylbut-2-enamide

C29H32N8O — CID 163288454

IUPACN-[1-[2-(dimethylamino)ethyl]-5-[[4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-2-yl]amino]indazol-7-yl]-3-methylbut-2-enamide
SMILES[2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C(C)C)c4c(cnn4CCN(C)C)c3)n2)c2ccccc21
InChIInChI=1S/C29H32N8O/c1-19(2)14-27(38)33-25-16-21(15-20-17-31-37(28(20)25)13-12-35(3)4)32-29-30-11-10-24(34-29)23-18-36(5)26-9-7-6-8-22(23)26/h6-11,14-18H,12-13H2,1-5H3,(H,33,38)(H,30,32,34)/i5D3
InChIKeyPDYPKAVVKLEPDY-VPYROQPTSA-N
MW511.65 g/mol
LogP5.19
Rot. Bonds9

About N-[1-[2-(dimethylamino)ethyl]-5-[[4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-2-yl]amino]indazol-7-yl]-3-methylbut-2-enamide

N-[1-[2-(dimethylamino)ethyl]-5-[[4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-2-yl]amino]indazol-7-yl]-3-methylbut-2-enamide (PubChem CID 163288454) has the molecular formula C29H32N8O and a molecular weight of 511.65 g/mol. Its IUPAC name is N-[1-[2-(dimethylamino)ethyl]-5-[[4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-2-yl]amino]indazol-7-yl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[1-[2-(dimethylamino)ethyl]-5-[[4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-2-yl]amino]indazol-7-yl]-3-methylbut-2-enamide
PubChem CID163288454
Molecular FormulaC29H32N8O
Molecular Weight511.65 g/mol
Exact Mass511.29
IUPAC NameN-[1-[2-(dimethylamino)ethyl]-5-[[4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-2-yl]amino]indazol-7-yl]-3-methylbut-2-enamide
SMILES[2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C(C)C)c4c(cnn4CCN(C)C)c3)n2)c2ccccc21
InChIInChI=1S/C29H32N8O/c1-19(2)14-27(38)33-25-16-21(15-20-17-31-37(28(20)25)13-12-35(3)4)32-29-30-11-10-24(34-29)23-18-36(5)26-9-7-6-8-22(23)26/h6-11,14-18H,12-13H2,1-5H3,(H,33,38)(H,30,32,34)/i5D3
InChIKeyPDYPKAVVKLEPDY-VPYROQPTSA-N
XLogP5.19
TPSA92.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 55.19
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-[1-[2-(dimethylamino)ethyl]-5-[[4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-2-yl]amino]indazol-7-yl]-3-methylbut-2-enamide?
The IUPAC name of N-[1-[2-(dimethylamino)ethyl]-5-[[4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-2-yl]amino]indazol-7-yl]-3-methylbut-2-enamide (CID 163288454) is N-[1-[2-(dimethylamino)ethyl]-5-[[4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-2-yl]amino]indazol-7-yl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[1-[2-(dimethylamino)ethyl]-5-[[4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-2-yl]amino]indazol-7-yl]-3-methylbut-2-enamide?
The canonical SMILES for N-[1-[2-(dimethylamino)ethyl]-5-[[4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-2-yl]amino]indazol-7-yl]-3-methylbut-2-enamide is [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C(C)C)c4c(cnn4CCN(C)C)c3)n2)c2ccccc21.
What is the InChIKey of N-[1-[2-(dimethylamino)ethyl]-5-[[4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-2-yl]amino]indazol-7-yl]-3-methylbut-2-enamide?
The InChIKey is PDYPKAVVKLEPDY-VPYROQPTSA-N. The full InChI is InChI=1S/C29H32N8O/c1-19(2)14-27(38)33-25-16-21(15-20-17-31-37(28(20)25)13-12-35(3)4)32-29-30-11-10-24(34-29)23-18-36(5)26-9-7-6-8-22(23)26/h6-11,14-18H,12-13H2,1-5H3,(H,33,38)(H,30,32,34)/i5D3.
What are the key properties of N-[1-[2-(dimethylamino)ethyl]-5-[[4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-2-yl]amino]indazol-7-yl]-3-methylbut-2-enamide?
N-[1-[2-(dimethylamino)ethyl]-5-[[4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-2-yl]amino]indazol-7-yl]-3-methylbut-2-enamide has a molecular weight of 511.65 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(dimethylamino)ethyl]-5-[[4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-2-yl]amino]indazol-7-yl]-3-methylbut-2-enamide is sourced from PubChem (CID 163288454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).