8-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-5-hydroxy-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C30H32ClFN8O6 — CID 155222447

IUPAC8-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-5-hydroxy-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1nc2c(c(-c3cc(C(N)=O)c(O)c4c3OCCO4)cn2CC(=O)Nc2cc(N3CCN(C)C[C@@H]3C)nc(F)c2Cl)c(=O)n1C
InChIInChI=1S/C30H32ClFN8O6/c1-14-11-37(3)5-6-40(14)20-10-19(23(31)27(32)36-20)35-21(41)13-39-12-18(22-29(39)34-15(2)38(4)30(22)44)16-9-17(28(33)43)24(42)26-25(16)45-7-8-46-26/h9-10,12,14,42H,5-8,11,13H2,1-4H3,(H2,33,43)(H,35,36,41)/t14-/m0/s1
InChIKeyCJMWXCIZQLNCEA-AWEZNQCLSA-N
MW655.09 g/mol
LogP2.25
Rot. Bonds6

About 8-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-5-hydroxy-2,3-dihydro-1,4-benzodioxine-6-carboxamide

8-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-5-hydroxy-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 155222447) has the molecular formula C30H32ClFN8O6 and a molecular weight of 655.09 g/mol. Its IUPAC name is 8-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-5-hydroxy-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound Name8-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-5-hydroxy-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID155222447
Molecular FormulaC30H32ClFN8O6
Molecular Weight655.09 g/mol
Exact Mass654.21
IUPAC Name8-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-5-hydroxy-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1nc2c(c(-c3cc(C(N)=O)c(O)c4c3OCCO4)cn2CC(=O)Nc2cc(N3CCN(C)C[C@@H]3C)nc(F)c2Cl)c(=O)n1C
InChIInChI=1S/C30H32ClFN8O6/c1-14-11-37(3)5-6-40(14)20-10-19(23(31)27(32)36-20)35-21(41)13-39-12-18(22-29(39)34-15(2)38(4)30(22)44)16-9-17(28(33)43)24(42)26-25(16)45-7-8-46-26/h9-10,12,14,42H,5-8,11,13H2,1-4H3,(H2,33,43)(H,35,36,41)/t14-/m0/s1
InChIKeyCJMWXCIZQLNCEA-AWEZNQCLSA-N
XLogP2.25
TPSA170.07 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.09
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 8-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-5-hydroxy-2,3-dihydro-1,4-benzodioxine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-5-hydroxy-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of 8-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-5-hydroxy-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 155222447) is 8-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-5-hydroxy-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for 8-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-5-hydroxy-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for 8-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-5-hydroxy-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1nc2c(c(-c3cc(C(N)=O)c(O)c4c3OCCO4)cn2CC(=O)Nc2cc(N3CCN(C)C[C@@H]3C)nc(F)c2Cl)c(=O)n1C.
What is the InChIKey of 8-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-5-hydroxy-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is CJMWXCIZQLNCEA-AWEZNQCLSA-N. The full InChI is InChI=1S/C30H32ClFN8O6/c1-14-11-37(3)5-6-40(14)20-10-19(23(31)27(32)36-20)35-21(41)13-39-12-18(22-29(39)34-15(2)38(4)30(22)44)16-9-17(28(33)43)24(42)26-25(16)45-7-8-46-26/h9-10,12,14,42H,5-8,11,13H2,1-4H3,(H2,33,43)(H,35,36,41)/t14-/m0/s1.
What are the key properties of 8-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-5-hydroxy-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
8-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-5-hydroxy-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 655.09 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-5-hydroxy-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 155222447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).