3-[[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide

C30H31F4N9O3 — CID 77014427

IUPAC3-[[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1Nc1ncnc2cnc(N3CCN(CCN(C)C)CC3)nc12
InChIInChI=1S/C30H31F4N9O3/c1-18-4-5-19(27(44)38-20-6-7-23-24(15-20)46-30(33,34)29(31,32)45-23)14-21(18)39-26-25-22(36-17-37-26)16-35-28(40-25)43-12-10-42(11-13-43)9-8-41(2)3/h4-7,14-17H,8-13H2,1-3H3,(H,38,44)(H,36,37,39)
InChIKeyDHYHHSHJIVRBAZ-UHFFFAOYSA-N
MW641.63 g/mol
LogP4.36
Rot. Bonds8

About 3-[[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide

3-[[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide (PubChem CID 77014427) has the molecular formula C30H31F4N9O3 and a molecular weight of 641.63 g/mol. Its IUPAC name is 3-[[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide.

Molecular Properties

Compound Name3-[[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide
PubChem CID77014427
Molecular FormulaC30H31F4N9O3
Molecular Weight641.63 g/mol
Exact Mass641.25
IUPAC Name3-[[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1Nc1ncnc2cnc(N3CCN(CCN(C)C)CC3)nc12
InChIInChI=1S/C30H31F4N9O3/c1-18-4-5-19(27(44)38-20-6-7-23-24(15-20)46-30(33,34)29(31,32)45-23)14-21(18)39-26-25-22(36-17-37-26)16-35-28(40-25)43-12-10-42(11-13-43)9-8-41(2)3/h4-7,14-17H,8-13H2,1-3H3,(H,38,44)(H,36,37,39)
InChIKeyDHYHHSHJIVRBAZ-UHFFFAOYSA-N
XLogP4.36
TPSA120.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.63
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide?
The IUPAC name of 3-[[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide (CID 77014427) is 3-[[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide.
What is the SMILES notation for 3-[[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide?
The canonical SMILES for 3-[[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide is Cc1ccc(C(=O)Nc2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1Nc1ncnc2cnc(N3CCN(CCN(C)C)CC3)nc12.
What is the InChIKey of 3-[[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide?
The InChIKey is DHYHHSHJIVRBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F4N9O3/c1-18-4-5-19(27(44)38-20-6-7-23-24(15-20)46-30(33,34)29(31,32)45-23)14-21(18)39-26-25-22(36-17-37-26)16-35-28(40-25)43-12-10-42(11-13-43)9-8-41(2)3/h4-7,14-17H,8-13H2,1-3H3,(H,38,44)(H,36,37,39).
What are the key properties of 3-[[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide?
3-[[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide has a molecular weight of 641.63 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide is sourced from PubChem (CID 77014427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).