7-[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]-4-hydroxy-1,3-benzodioxole-5-carboxamide

C29H30ClFN8O6 — CID 139391222

IUPAC7-[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]-4-hydroxy-1,3-benzodioxole-5-carboxamide
SMILESCc1nc2c(c(-c3cc(C(N)=O)c(O)c4c3OCO4)cn2CC(=O)Nc2cc(N3CCN(C)C[C@@H]3C)nc(F)c2Cl)c(=O)n1C
InChIInChI=1S/C29H30ClFN8O6/c1-13-9-36(3)5-6-39(13)19-8-18(22(30)26(31)35-19)34-20(40)11-38-10-17(21-28(38)33-14(2)37(4)29(21)43)15-7-16(27(32)42)23(41)25-24(15)44-12-45-25/h7-8,10,13,41H,5-6,9,11-12H2,1-4H3,(H2,32,42)(H,34,35,40)/t13-/m0/s1
InChIKeyCLOAUGDVBXEEFK-ZDUSSCGKSA-N
MW641.06 g/mol
LogP2.21
Rot. Bonds6

About 7-[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]-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]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide (PubChem CID 139391222) has the molecular formula C29H30ClFN8O6 and a molecular weight of 641.06 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]-2,3-dimethyl-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]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide
PubChem CID139391222
Molecular FormulaC29H30ClFN8O6
Molecular Weight641.06 g/mol
Exact Mass640.20
IUPAC Name7-[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]-4-hydroxy-1,3-benzodioxole-5-carboxamide
SMILESCc1nc2c(c(-c3cc(C(N)=O)c(O)c4c3OCO4)cn2CC(=O)Nc2cc(N3CCN(C)C[C@@H]3C)nc(F)c2Cl)c(=O)n1C
InChIInChI=1S/C29H30ClFN8O6/c1-13-9-36(3)5-6-39(13)19-8-18(22(30)26(31)35-19)34-20(40)11-38-10-17(21-28(38)33-14(2)37(4)29(21)43)15-7-16(27(32)42)23(41)25-24(15)44-12-45-25/h7-8,10,13,41H,5-6,9,11-12H2,1-4H3,(H2,32,42)(H,34,35,40)/t13-/m0/s1
InChIKeyCLOAUGDVBXEEFK-ZDUSSCGKSA-N
XLogP2.21
TPSA170.07 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.06
LogP ≤ 52.21
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]-2,3-dimethyl-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]-2,3-dimethyl-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]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide (CID 139391222) is 7-[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]-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]-2,3-dimethyl-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]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide is Cc1nc2c(c(-c3cc(C(N)=O)c(O)c4c3OCO4)cn2CC(=O)Nc2cc(N3CCN(C)C[C@@H]3C)nc(F)c2Cl)c(=O)n1C.
What is the InChIKey of 7-[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]-4-hydroxy-1,3-benzodioxole-5-carboxamide?
The InChIKey is CLOAUGDVBXEEFK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C29H30ClFN8O6/c1-13-9-36(3)5-6-39(13)19-8-18(22(30)26(31)35-19)34-20(40)11-38-10-17(21-28(38)33-14(2)37(4)29(21)43)15-7-16(27(32)42)23(41)25-24(15)44-12-45-25/h7-8,10,13,41H,5-6,9,11-12H2,1-4H3,(H2,32,42)(H,34,35,40)/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]-2,3-dimethyl-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]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide has a molecular weight of 641.06 g/mol, XLogP of 2.21, 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]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-hydroxy-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 139391222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).