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

C27H28ClFN8O4 — CID 155222415

IUPAC5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide
SMILESC[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(F)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIInChI=1S/C27H28ClFN8O4/c1-14-10-34(2)4-5-37(14)21-8-20(18(28)9-31-21)33-22(38)12-36-11-17(23-26(36)32-13-35(3)27(23)41)15-6-16(25(30)40)24(39)19(29)7-15/h6-9,11,13-14,39H,4-5,10,12H2,1-3H3,(H2,30,40)(H,31,33,38)/t14-/m0/s1
InChIKeyMPTZCPVBMHMFLN-AWEZNQCLSA-N
MW583.02 g/mol
LogP2.17
Rot. Bonds6

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

5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide (PubChem CID 155222415) has the molecular formula C27H28ClFN8O4 and a molecular weight of 583.02 g/mol. Its IUPAC name is 5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide
PubChem CID155222415
Molecular FormulaC27H28ClFN8O4
Molecular Weight583.02 g/mol
Exact Mass582.19
IUPAC Name5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide
SMILESC[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(F)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIInChI=1S/C27H28ClFN8O4/c1-14-10-34(2)4-5-37(14)21-8-20(18(28)9-31-21)33-22(38)12-36-11-17(23-26(36)32-13-35(3)27(23)41)15-6-16(25(30)40)24(39)19(29)7-15/h6-9,11,13-14,39H,4-5,10,12H2,1-3H3,(H2,30,40)(H,31,33,38)/t14-/m0/s1
InChIKeyMPTZCPVBMHMFLN-AWEZNQCLSA-N
XLogP2.17
TPSA151.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.02
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide?
The IUPAC name of 5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide (CID 155222415) is 5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide.
What is the SMILES notation for 5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide?
The canonical SMILES for 5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide is C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(F)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1.
What is the InChIKey of 5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide?
The InChIKey is MPTZCPVBMHMFLN-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H28ClFN8O4/c1-14-10-34(2)4-5-37(14)21-8-20(18(28)9-31-21)33-22(38)12-36-11-17(23-26(36)32-13-35(3)27(23)41)15-6-16(25(30)40)24(39)19(29)7-15/h6-9,11,13-14,39H,4-5,10,12H2,1-3H3,(H2,30,40)(H,31,33,38)/t14-/m0/s1.
What are the key properties of 5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide?
5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide has a molecular weight of 583.02 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide is sourced from PubChem (CID 155222415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).