6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C26H29F2N9O2S — CID 134184737

IUPAC6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCNC(C(F)F)C4)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1
InChIInChI=1S/C26H29F2N9O2S/c1-4-13-36-25(38)19-15-30-26(33-24(19)37(36)22-7-5-6-21(32-22)34-40(2,3)39)31-17-8-10-18(11-9-17)35-14-12-29-20(16-35)23(27)28/h4-11,15,20,23,29H,1,12-14,16H2,2-3H3,(H,30,31,33)
InChIKeyNULHILJZVPEGSG-UHFFFAOYSA-N
MW569.64 g/mol
LogP3.31
Rot. Bonds8

About 6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 134184737) has the molecular formula C26H29F2N9O2S and a molecular weight of 569.64 g/mol. Its IUPAC name is 6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID134184737
Molecular FormulaC26H29F2N9O2S
Molecular Weight569.64 g/mol
Exact Mass569.21
IUPAC Name6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCNC(C(F)F)C4)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1
InChIInChI=1S/C26H29F2N9O2S/c1-4-13-36-25(38)19-15-30-26(33-24(19)37(36)22-7-5-6-21(32-22)34-40(2,3)39)31-17-8-10-18(11-9-17)35-14-12-29-20(16-35)23(27)28/h4-11,15,20,23,29H,1,12-14,16H2,2-3H3,(H,30,31,33)
InChIKeyNULHILJZVPEGSG-UHFFFAOYSA-N
XLogP3.31
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.64
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 134184737) is 6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCNC(C(F)F)C4)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1.
What is the InChIKey of 6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is NULHILJZVPEGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N9O2S/c1-4-13-36-25(38)19-15-30-26(33-24(19)37(36)22-7-5-6-21(32-22)34-40(2,3)39)31-17-8-10-18(11-9-17)35-14-12-29-20(16-35)23(27)28/h4-11,15,20,23,29H,1,12-14,16H2,2-3H3,(H,30,31,33).
What are the key properties of 6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 569.64 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 134184737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).