10-[4-[3-fluoro-8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one

C38H40FN9O3 — CID 164749730

IUPAC10-[4-[3-fluoro-8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ccn5c6c(cc5c4=O)CC(C)(C)C6)c3CO)cn3c(F)cnc23)nc1
InChIInChI=1S/C38H40FN9O3/c1-23-18-44(27-21-51-22-27)8-9-45(23)26-4-5-34(41-16-26)43-30-12-25(19-48-33(39)17-42-36(30)48)28-6-7-40-35(29(28)20-49)47-11-10-46-31(37(47)50)13-24-14-38(2,3)15-32(24)46/h4-7,10-13,16-17,19,23,27,49H,8-9,14-15,18,20-22H2,1-3H3,(H,41,43)/t23-/m0/s1
InChIKeyJSORAOWJOZJCMV-QHCPKHFHSA-N
MW689.80 g/mol
LogP4.60
Rot. Bonds7

About 10-[4-[3-fluoro-8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one

10-[4-[3-fluoro-8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one (PubChem CID 164749730) has the molecular formula C38H40FN9O3 and a molecular weight of 689.80 g/mol. Its IUPAC name is 10-[4-[3-fluoro-8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one.

Molecular Properties

Compound Name10-[4-[3-fluoro-8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
PubChem CID164749730
Molecular FormulaC38H40FN9O3
Molecular Weight689.80 g/mol
Exact Mass689.32
IUPAC Name10-[4-[3-fluoro-8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ccn5c6c(cc5c4=O)CC(C)(C)C6)c3CO)cn3c(F)cnc23)nc1
InChIInChI=1S/C38H40FN9O3/c1-23-18-44(27-21-51-22-27)8-9-45(23)26-4-5-34(41-16-26)43-30-12-25(19-48-33(39)17-42-36(30)48)28-6-7-40-35(29(28)20-49)47-11-10-46-31(37(47)50)13-24-14-38(2,3)15-32(24)46/h4-7,10-13,16-17,19,23,27,49H,8-9,14-15,18,20-22H2,1-3H3,(H,41,43)/t23-/m0/s1
InChIKeyJSORAOWJOZJCMV-QHCPKHFHSA-N
XLogP4.60
TPSA117.46 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.80
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 10-[4-[3-fluoro-8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[4-[3-fluoro-8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The IUPAC name of 10-[4-[3-fluoro-8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one (CID 164749730) is 10-[4-[3-fluoro-8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one.
What is the SMILES notation for 10-[4-[3-fluoro-8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The canonical SMILES for 10-[4-[3-fluoro-8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one is C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ccn5c6c(cc5c4=O)CC(C)(C)C6)c3CO)cn3c(F)cnc23)nc1.
What is the InChIKey of 10-[4-[3-fluoro-8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The InChIKey is JSORAOWJOZJCMV-QHCPKHFHSA-N. The full InChI is InChI=1S/C38H40FN9O3/c1-23-18-44(27-21-51-22-27)8-9-45(23)26-4-5-34(41-16-26)43-30-12-25(19-48-33(39)17-42-36(30)48)28-6-7-40-35(29(28)20-49)47-11-10-46-31(37(47)50)13-24-14-38(2,3)15-32(24)46/h4-7,10-13,16-17,19,23,27,49H,8-9,14-15,18,20-22H2,1-3H3,(H,41,43)/t23-/m0/s1.
What are the key properties of 10-[4-[3-fluoro-8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
10-[4-[3-fluoro-8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one has a molecular weight of 689.80 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[3-fluoro-8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one is sourced from PubChem (CID 164749730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).