6-[2-[(Z)-but-2-enyl]-6-[[1-methyl-3-(1-methylpiperidin-4-yl)indol-6-yl]amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one

C35H40N8O3 — CID 155363359

IUPAC6-[2-[(Z)-but-2-enyl]-6-[[1-methyl-3-(1-methylpiperidin-4-yl)indol-6-yl]amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one
SMILESC/C=C\Cn1c(=O)c2cnc(Nc3ccc4c(C5CCN(C)CC5)cn(C)c4c3)nc2n1-c1ccc2c(c1)N(CCC)C(=O)CO2
InChIInChI=1S/C35H40N8O3/c1-5-7-15-42-34(45)27-20-36-35(37-24-8-10-26-28(21-40(4)29(26)18-24)23-12-16-39(3)17-13-23)38-33(27)43(42)25-9-11-31-30(19-25)41(14-6-2)32(44)22-46-31/h5,7-11,18-21,23H,6,12-17,22H2,1-4H3,(H,36,37,38)/b7-5-
InChIKeyIUCYWXDWFMQPPN-ALCCZGGFSA-N
MW620.76 g/mol
LogP5.34
Rot. Bonds8

About 6-[2-[(Z)-but-2-enyl]-6-[[1-methyl-3-(1-methylpiperidin-4-yl)indol-6-yl]amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one

6-[2-[(Z)-but-2-enyl]-6-[[1-methyl-3-(1-methylpiperidin-4-yl)indol-6-yl]amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one (PubChem CID 155363359) has the molecular formula C35H40N8O3 and a molecular weight of 620.76 g/mol. Its IUPAC name is 6-[2-[(Z)-but-2-enyl]-6-[[1-methyl-3-(1-methylpiperidin-4-yl)indol-6-yl]amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[(Z)-but-2-enyl]-6-[[1-methyl-3-(1-methylpiperidin-4-yl)indol-6-yl]amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one
PubChem CID155363359
Molecular FormulaC35H40N8O3
Molecular Weight620.76 g/mol
Exact Mass620.32
IUPAC Name6-[2-[(Z)-but-2-enyl]-6-[[1-methyl-3-(1-methylpiperidin-4-yl)indol-6-yl]amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one
SMILESC/C=C\Cn1c(=O)c2cnc(Nc3ccc4c(C5CCN(C)CC5)cn(C)c4c3)nc2n1-c1ccc2c(c1)N(CCC)C(=O)CO2
InChIInChI=1S/C35H40N8O3/c1-5-7-15-42-34(45)27-20-36-35(37-24-8-10-26-28(21-40(4)29(26)18-24)23-12-16-39(3)17-13-23)38-33(27)43(42)25-9-11-31-30(19-25)41(14-6-2)32(44)22-46-31/h5,7-11,18-21,23H,6,12-17,22H2,1-4H3,(H,36,37,38)/b7-5-
InChIKeyIUCYWXDWFMQPPN-ALCCZGGFSA-N
XLogP5.34
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.76
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[2-[(Z)-but-2-enyl]-6-[[1-methyl-3-(1-methylpiperidin-4-yl)indol-6-yl]amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[2-[(Z)-but-2-enyl]-6-[(1-methylindol-6-yl)amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one
CID 155362690
6-[2-[(Z)-but-2-enyl]-6-[[1-methyl-4-(4-methylpiperazin-1-yl)indol-6-yl]amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one
CID 155363360
6-[6-[[1-(1-acetylpiperidin-4-yl)indol-5-yl]amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one
CID 155363646
4-ethyl-6-[3-oxo-2-prop-2-enyl-6-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-1,4-benzoxazin-3-one
CID 155362796
6-[2-[(Z)-but-2-enyl]-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-propylpyrido[3,2-b][1,4]oxazin-3-one
CID 155362670
(12Z)-5-[[1-methyl-3-(4-methylpiperazin-1-yl)indol-6-yl]amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
CID 155363219
4-butyl-6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyrido[3,2-b][1,4]oxazin-3-one
CID 155362676
(12Z)-5-[4-(3,4-dimethylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
CID 146338284
2-[(Z)-hex-2-enyl]-6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one
CID 155132003
2-[(Z)-hex-2-enyl]-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one
CID 155131973
(12Z)-5-[[2-(4-methylpiperazin-1-yl)quinolin-6-yl]amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
CID 155362890
6-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-2-prop-2-enyl-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 59555895

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(Z)-but-2-enyl]-6-[[1-methyl-3-(1-methylpiperidin-4-yl)indol-6-yl]amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[(Z)-but-2-enyl]-6-[[1-methyl-3-(1-methylpiperidin-4-yl)indol-6-yl]amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one (CID 155363359) is 6-[2-[(Z)-but-2-enyl]-6-[[1-methyl-3-(1-methylpiperidin-4-yl)indol-6-yl]amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[(Z)-but-2-enyl]-6-[[1-methyl-3-(1-methylpiperidin-4-yl)indol-6-yl]amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[(Z)-but-2-enyl]-6-[[1-methyl-3-(1-methylpiperidin-4-yl)indol-6-yl]amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one is C/C=C\Cn1c(=O)c2cnc(Nc3ccc4c(C5CCN(C)CC5)cn(C)c4c3)nc2n1-c1ccc2c(c1)N(CCC)C(=O)CO2.
What is the InChIKey of 6-[2-[(Z)-but-2-enyl]-6-[[1-methyl-3-(1-methylpiperidin-4-yl)indol-6-yl]amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one?
The InChIKey is IUCYWXDWFMQPPN-ALCCZGGFSA-N. The full InChI is InChI=1S/C35H40N8O3/c1-5-7-15-42-34(45)27-20-36-35(37-24-8-10-26-28(21-40(4)29(26)18-24)23-12-16-39(3)17-13-23)38-33(27)43(42)25-9-11-31-30(19-25)41(14-6-2)32(44)22-46-31/h5,7-11,18-21,23H,6,12-17,22H2,1-4H3,(H,36,37,38)/b7-5-.
What are the key properties of 6-[2-[(Z)-but-2-enyl]-6-[[1-methyl-3-(1-methylpiperidin-4-yl)indol-6-yl]amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one?
6-[2-[(Z)-but-2-enyl]-6-[[1-methyl-3-(1-methylpiperidin-4-yl)indol-6-yl]amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one has a molecular weight of 620.76 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(Z)-but-2-enyl]-6-[[1-methyl-3-(1-methylpiperidin-4-yl)indol-6-yl]amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 155363359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).