N-[4-[[2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide

C24H28N8O2 — CID 175337725

IUPACN-[4-[[2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CN2CCc3c(C)nc(Nc4cnn(CC(=O)N(C)C)c4)nc32)cc1
InChIInChI=1S/C24H28N8O2/c1-5-21(33)27-18-8-6-17(7-9-18)13-31-11-10-20-16(2)26-24(29-23(20)31)28-19-12-25-32(14-19)15-22(34)30(3)4/h5-9,12,14H,1,10-11,13,15H2,2-4H3,(H,27,33)(H,26,28,29)
InChIKeyNJLFPNCSUOHQMY-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.50
Rot. Bonds8

About N-[4-[[2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide

N-[4-[[2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide (PubChem CID 175337725) has the molecular formula C24H28N8O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is N-[4-[[2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide
PubChem CID175337725
Molecular FormulaC24H28N8O2
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC NameN-[4-[[2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CN2CCc3c(C)nc(Nc4cnn(CC(=O)N(C)C)c4)nc32)cc1
InChIInChI=1S/C24H28N8O2/c1-5-21(33)27-18-8-6-17(7-9-18)13-31-11-10-20-16(2)26-24(29-23(20)31)28-19-12-25-32(14-19)15-22(34)30(3)4/h5-9,12,14H,1,10-11,13,15H2,2-4H3,(H,27,33)(H,26,28,29)
InChIKeyNJLFPNCSUOHQMY-UHFFFAOYSA-N
XLogP2.50
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[[2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide with MolForge

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Related Compounds

N-[3-[[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide
CID 163216075
N-[3-[[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]cyclopropanecarboxamide
CID 175337728
N-[4-[(4-aminopyrazol-1-yl)methyl]phenyl]prop-2-enamide
CID 170699202
4-[[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]methyl]benzoic acid
CID 122032636
N-[4-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide
CID 170699264
4-[(dimethylamino)methyl]-N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]benzamide
CID 136522886
3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzamide
CID 90023236
N-[4-[[4-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide
CID 170699248
N-[3-[[[2-[[1-(3-amino-2-oxopropyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 123483383
N,N-dimethyl-2-[4-[[5-methyl-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
CID 90023059
2-[4-[[5-chloro-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide
CID 164533797
N-[1-[5-fluoro-2-[[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 164911694

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[[2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide (CID 175337725) is N-[4-[[2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[[2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[[2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CN2CCc3c(C)nc(Nc4cnn(CC(=O)N(C)C)c4)nc32)cc1.
What is the InChIKey of N-[4-[[2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is NJLFPNCSUOHQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O2/c1-5-21(33)27-18-8-6-17(7-9-18)13-31-11-10-20-16(2)26-24(29-23(20)31)28-19-12-25-32(14-19)15-22(34)30(3)4/h5-9,12,14H,1,10-11,13,15H2,2-4H3,(H,27,33)(H,26,28,29).
What are the key properties of N-[4-[[2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide?
N-[4-[[2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 460.54 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 175337725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).