methyl (5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate

C30H34F2N8O3 — CID 146327218

IUPACmethyl (5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate
SMILESCOC(=O)N1CC[C@]2(CN(Cc3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)nc3)CCO2)C1
InChIInChI=1S/C30H34F2N8O3/c1-18(2)40-19(3)35-27-22(31)11-21(12-24(27)40)26-23(32)14-34-28(37-26)36-25-6-5-20(13-33-25)15-38-9-10-43-30(16-38)7-8-39(17-30)29(41)42-4/h5-6,11-14,18H,7-10,15-17H2,1-4H3,(H,33,34,36,37)/t30-/m0/s1
InChIKeyYMKFIAZLWXYJLN-PMERELPUSA-N
MW592.65 g/mol
LogP4.84
Rot. Bonds6

About methyl (5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate

methyl (5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 146327218) has the molecular formula C30H34F2N8O3 and a molecular weight of 592.65 g/mol. Its IUPAC name is methyl (5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate
PubChem CID146327218
Molecular FormulaC30H34F2N8O3
Molecular Weight592.65 g/mol
Exact Mass592.27
IUPAC Namemethyl (5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate
SMILESCOC(=O)N1CC[C@]2(CN(Cc3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)nc3)CCO2)C1
InChIInChI=1S/C30H34F2N8O3/c1-18(2)40-19(3)35-27-22(31)11-21(12-24(27)40)26-23(32)14-34-28(37-26)36-25-6-5-20(13-33-25)15-38-9-10-43-30(16-38)7-8-39(17-30)29(41)42-4/h5-6,11-14,18H,7-10,15-17H2,1-4H3,(H,33,34,36,37)/t30-/m0/s1
InChIKeyYMKFIAZLWXYJLN-PMERELPUSA-N
XLogP4.84
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.65
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl (5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of methyl (5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate (CID 146327218) is methyl (5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for methyl (5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for methyl (5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate is COC(=O)N1CC[C@]2(CN(Cc3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)nc3)CCO2)C1.
What is the InChIKey of methyl (5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is YMKFIAZLWXYJLN-PMERELPUSA-N. The full InChI is InChI=1S/C30H34F2N8O3/c1-18(2)40-19(3)35-27-22(31)11-21(12-24(27)40)26-23(32)14-34-28(37-26)36-25-6-5-20(13-33-25)15-38-9-10-43-30(16-38)7-8-39(17-30)29(41)42-4/h5-6,11-14,18H,7-10,15-17H2,1-4H3,(H,33,34,36,37)/t30-/m0/s1.
What are the key properties of methyl (5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate?
methyl (5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 592.65 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 146327218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).