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

C29H32N8O — CID 163288421

IUPACN-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc2cnn(CCN(C)C)c12
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)
InChIKeyPDYPKAVVKLEPDY-UHFFFAOYSA-N
MW508.63 g/mol
LogP5.19
Rot. Bonds8

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

N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]-3-methylbut-2-enamide (PubChem CID 163288421) has the molecular formula C29H32N8O and a molecular weight of 508.63 g/mol. Its IUPAC name is N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]-3-methylbut-2-enamide
PubChem CID163288421
Molecular FormulaC29H32N8O
Molecular Weight508.63 g/mol
Exact Mass508.27
IUPAC NameN-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc2cnn(CCN(C)C)c12
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)
InChIKeyPDYPKAVVKLEPDY-UHFFFAOYSA-N
XLogP5.19
TPSA92.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
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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Related Compounds

N-[1-[2-(dimethylamino)ethyl]-5-[[4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-2-yl]amino]indazol-7-yl]acetamide
CID 163288434
7-chloro-1-[2-(dimethylamino)ethyl]-N-[4-(1-methylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine
CID 163288445
N-[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide
CID 118578885
N-[2-[2-(dimethylamino)ethoxy]-4-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 121404184
N-[2-[2-(dimethylamino)ethyl-nitrosoamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175665475
N-[2-[2-[iodo(methyl)amino]ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 147878256
CID 145016786
CID 145016786
N-[2-[5-(dimethylamino)pent-1-en-2-yl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 146671106
N-[2-[2-(dimethylamino)ethyl-ethylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide
CID 176522264
(2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide;methanesulfonic acid
CID 175570968
5-bromo-1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 165389266
N-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide
CID 118578882

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-methylindol-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-methylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]-3-methylbut-2-enamide (CID 163288421) is N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-methylindol-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-methylindol-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-methylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]-3-methylbut-2-enamide is CC(C)=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc2cnn(CCN(C)C)c12.
What is the InChIKey of N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]-3-methylbut-2-enamide?
The InChIKey is PDYPKAVVKLEPDY-UHFFFAOYSA-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).
What are the key properties of N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]-3-methylbut-2-enamide?
N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]-3-methylbut-2-enamide has a molecular weight of 508.63 g/mol, XLogP of 5.19, 8 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-methylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]-3-methylbut-2-enamide is sourced from PubChem (CID 163288421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).