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

C34H39N9O3 — CID 155363360

IUPAC6-[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
SMILESC/C=C\Cn1c(=O)c2cnc(Nc3cc(N4CCN(C)CC4)c4ccn(C)c4c3)nc2n1-c1ccc2c(c1)N(CCC)C(=O)CO2
InChIInChI=1S/C34H39N9O3/c1-5-7-12-42-33(45)26-21-35-34(36-23-18-27-25(10-13-39(27)4)28(19-23)40-16-14-38(3)15-17-40)37-32(26)43(42)24-8-9-30-29(20-24)41(11-6-2)31(44)22-46-30/h5,7-10,13,18-21H,6,11-12,14-17,22H2,1-4H3,(H,35,36,37)/b7-5-
InChIKeyLRKHNOKYRSNLLS-ALCCZGGFSA-N
MW621.75 g/mol
LogP4.28
Rot. Bonds8

About 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

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 (PubChem CID 155363360) has the molecular formula C34H39N9O3 and a molecular weight of 621.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID155363360
Molecular FormulaC34H39N9O3
Molecular Weight621.75 g/mol
Exact Mass621.32
IUPAC Name6-[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
SMILESC/C=C\Cn1c(=O)c2cnc(Nc3cc(N4CCN(C)CC4)c4ccn(C)c4c3)nc2n1-c1ccc2c(c1)N(CCC)C(=O)CO2
InChIInChI=1S/C34H39N9O3/c1-5-7-12-42-33(45)26-21-35-34(36-23-18-27-25(10-13-39(27)4)28(19-23)40-16-14-38(3)15-17-40)37-32(26)43(42)24-8-9-30-29(20-24)41(11-6-2)31(44)22-46-30/h5,7-10,13,18-21H,6,11-12,14-17,22H2,1-4H3,(H,35,36,37)/b7-5-
InChIKeyLRKHNOKYRSNLLS-ALCCZGGFSA-N
XLogP4.28
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.75
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 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-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
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
6-[4-(4-methylpiperazin-1-yl)anilino]-1-(1-propan-2-ylindazol-6-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170282667
1-[4-(hydroxymethyl)phenyl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 67171411
(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
2-ethyl-1-(4-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
CID 59555932
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C\Cn1c(=O)c2cnc(Nc3cc(N4CCN(C)CC4)c4ccn(C)c4c3)nc2n1-c1ccc2c(c1)N(CCC)C(=O)CO2.
What is the InChIKey of 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?
The InChIKey is LRKHNOKYRSNLLS-ALCCZGGFSA-N. The full InChI is InChI=1S/C34H39N9O3/c1-5-7-12-42-33(45)26-21-35-34(36-23-18-27-25(10-13-39(27)4)28(19-23)40-16-14-38(3)15-17-40)37-32(26)43(42)24-8-9-30-29(20-24)41(11-6-2)31(44)22-46-30/h5,7-10,13,18-21H,6,11-12,14-17,22H2,1-4H3,(H,35,36,37)/b7-5-.
What are the key properties of 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?
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 has a molecular weight of 621.75 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155363360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).