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

C28H28ClFN8O6 — CID 155222637

IUPAC7-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide
SMILESC[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c4c3OCO4)c3c(=O)n(C)cnc32)c(Cl)c(F)n1
InChIInChI=1S/C28H28ClFN8O6/c1-13-8-35(2)4-5-38(13)18-7-17(21(29)25(30)34-18)33-19(39)10-37-9-16(20-27(37)32-11-36(3)28(20)42)14-6-15(26(31)41)22(40)24-23(14)43-12-44-24/h6-7,9,11,13,40H,4-5,8,10,12H2,1-3H3,(H2,31,41)(H,33,34,39)/t13-/m0/s1
InChIKeyUMJJCRBHNLSKPZ-ZDUSSCGKSA-N
MW627.03 g/mol
LogP1.90
Rot. Bonds6

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

7-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide (PubChem CID 155222637) has the molecular formula C28H28ClFN8O6 and a molecular weight of 627.03 g/mol. Its IUPAC name is 7-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide
PubChem CID155222637
Molecular FormulaC28H28ClFN8O6
Molecular Weight627.03 g/mol
Exact Mass626.18
IUPAC Name7-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide
SMILESC[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c4c3OCO4)c3c(=O)n(C)cnc32)c(Cl)c(F)n1
InChIInChI=1S/C28H28ClFN8O6/c1-13-8-35(2)4-5-38(13)18-7-17(21(29)25(30)34-18)33-19(39)10-37-9-16(20-27(37)32-11-36(3)28(20)42)14-6-15(26(31)41)22(40)24-23(14)43-12-44-24/h6-7,9,11,13,40H,4-5,8,10,12H2,1-3H3,(H2,31,41)(H,33,34,39)/t13-/m0/s1
InChIKeyUMJJCRBHNLSKPZ-ZDUSSCGKSA-N
XLogP1.90
TPSA170.07 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.03
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 7-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide (CID 155222637) is 7-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide is C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c4c3OCO4)c3c(=O)n(C)cnc32)c(Cl)c(F)n1.
What is the InChIKey of 7-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide?
The InChIKey is UMJJCRBHNLSKPZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C28H28ClFN8O6/c1-13-8-35(2)4-5-38(13)18-7-17(21(29)25(30)34-18)33-19(39)10-37-9-16(20-27(37)32-11-36(3)28(20)42)14-6-15(26(31)41)22(40)24-23(14)43-12-44-24/h6-7,9,11,13,40H,4-5,8,10,12H2,1-3H3,(H2,31,41)(H,33,34,39)/t13-/m0/s1.
What are the key properties of 7-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide?
7-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide has a molecular weight of 627.03 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 155222637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).