N,N-dimethyl-3-[[7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl]amino]propanamide

C27H34N8O4 — CID 167317884

IUPACN,N-dimethyl-3-[[7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl]amino]propanamide
SMILESC=CC(=O)N1CCN(c2nc(NCCC(=O)N(C)C)nc3c2OCC(c2c(C)ccc4[nH]ncc24)O3)[C@@H](C)C1
InChIInChI=1S/C27H34N8O4/c1-6-21(36)34-11-12-35(17(3)14-34)25-24-26(31-27(30-25)28-10-9-22(37)33(4)5)39-20(15-38-24)23-16(2)7-8-19-18(23)13-29-32-19/h6-8,13,17,20H,1,9-12,14-15H2,2-5H3,(H,29,32)(H,28,30,31)/t17-,20?/m0/s1
InChIKeyJBRZMLGDCVADSB-DIMJTDRSSA-N
MW534.62 g/mol
LogP2.29
Rot. Bonds7

About N,N-dimethyl-3-[[7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl]amino]propanamide

N,N-dimethyl-3-[[7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl]amino]propanamide (PubChem CID 167317884) has the molecular formula C27H34N8O4 and a molecular weight of 534.62 g/mol. Its IUPAC name is N,N-dimethyl-3-[[7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl]amino]propanamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl]amino]propanamide
PubChem CID167317884
Molecular FormulaC27H34N8O4
Molecular Weight534.62 g/mol
Exact Mass534.27
IUPAC NameN,N-dimethyl-3-[[7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl]amino]propanamide
SMILESC=CC(=O)N1CCN(c2nc(NCCC(=O)N(C)C)nc3c2OCC(c2c(C)ccc4[nH]ncc24)O3)[C@@H](C)C1
InChIInChI=1S/C27H34N8O4/c1-6-21(36)34-11-12-35(17(3)14-34)25-24-26(31-27(30-25)28-10-9-22(37)33(4)5)39-20(15-38-24)23-16(2)7-8-19-18(23)13-29-32-19/h6-8,13,17,20H,1,9-12,14-15H2,2-5H3,(H,29,32)(H,28,30,31)/t17-,20?/m0/s1
InChIKeyJBRZMLGDCVADSB-DIMJTDRSSA-N
XLogP2.29
TPSA128.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-3-[[7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl]amino]propanamide with MolForge

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Related Compounds

1-[(3S)-3-methyl-4-[8-methyl-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167317984
N-methyl-3-[[8-[(5-methyl-1H-indazol-4-yl)oxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanamide
CID 139346125
1-[(3S)-4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 135148922
1-[(3R)-4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxypyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 139376288
1-[4-[2-methoxy-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146389624
1-[(2R)-4-[(6R)-6,8-dimethyl-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 167317756
1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139345932
(E)-1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-4-(dimethylamino)but-2-en-1-one
CID 142469036
1-[(7S)-11-chloro-13-fluoro-12-(5-fluoro-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
CID 146250761
1-[4-[(6R)-6-(hydroxymethyl)-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139406560
(7S)-11-chloro-16-[(1-cyclopropylpiperidin-4-yl)amino]-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid
CID 146461248
1-[(3R)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 145168615

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl]amino]propanamide?
The IUPAC name of N,N-dimethyl-3-[[7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl]amino]propanamide (CID 167317884) is N,N-dimethyl-3-[[7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl]amino]propanamide.
What is the SMILES notation for N,N-dimethyl-3-[[7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl]amino]propanamide?
The canonical SMILES for N,N-dimethyl-3-[[7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl]amino]propanamide is C=CC(=O)N1CCN(c2nc(NCCC(=O)N(C)C)nc3c2OCC(c2c(C)ccc4[nH]ncc24)O3)[C@@H](C)C1.
What is the InChIKey of N,N-dimethyl-3-[[7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl]amino]propanamide?
The InChIKey is JBRZMLGDCVADSB-DIMJTDRSSA-N. The full InChI is InChI=1S/C27H34N8O4/c1-6-21(36)34-11-12-35(17(3)14-34)25-24-26(31-27(30-25)28-10-9-22(37)33(4)5)39-20(15-38-24)23-16(2)7-8-19-18(23)13-29-32-19/h6-8,13,17,20H,1,9-12,14-15H2,2-5H3,(H,29,32)(H,28,30,31)/t17-,20?/m0/s1.
What are the key properties of N,N-dimethyl-3-[[7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl]amino]propanamide?
N,N-dimethyl-3-[[7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl]amino]propanamide has a molecular weight of 534.62 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl]amino]propanamide is sourced from PubChem (CID 167317884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).