tert-butyl (5R)-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

C33H40F2N8O3 — CID 146327227

IUPACtert-butyl (5R)-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
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@]6(CCN(C(=O)OC(C)(C)C)C6)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C33H40F2N8O3/c1-20(2)43-21(3)38-29-24(34)13-23(14-26(29)43)28-25(35)16-37-30(40-28)39-27-8-7-22(15-36-27)17-41-11-12-45-33(18-41)9-10-42(19-33)31(44)46-32(4,5)6/h7-8,13-16,20H,9-12,17-19H2,1-6H3,(H,36,37,39,40)/t33-/m1/s1
InChIKeyLGKRWFKOKBJXGZ-MGBGTMOVSA-N
MW634.73 g/mol
LogP6.01
Rot. Bonds6

About tert-butyl (5R)-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

tert-butyl (5R)-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 146327227) has the molecular formula C33H40F2N8O3 and a molecular weight of 634.73 g/mol. Its IUPAC name is tert-butyl (5R)-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 Nametert-butyl (5R)-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 CID146327227
Molecular FormulaC33H40F2N8O3
Molecular Weight634.73 g/mol
Exact Mass634.32
IUPAC Nametert-butyl (5R)-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
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@]6(CCN(C(=O)OC(C)(C)C)C6)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C33H40F2N8O3/c1-20(2)43-21(3)38-29-24(34)13-23(14-26(29)43)28-25(35)16-37-30(40-28)39-27-8-7-22(15-36-27)17-41-11-12-45-33(18-41)9-10-42(19-33)31(44)46-32(4,5)6/h7-8,13-16,20H,9-12,17-19H2,1-6H3,(H,36,37,39,40)/t33-/m1/s1
InChIKeyLGKRWFKOKBJXGZ-MGBGTMOVSA-N
XLogP6.01
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.73
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (5R)-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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-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 tert-butyl (5R)-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 146327227) is tert-butyl (5R)-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 tert-butyl (5R)-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 tert-butyl (5R)-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 Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@]6(CCN(C(=O)OC(C)(C)C)C6)C5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of tert-butyl (5R)-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 LGKRWFKOKBJXGZ-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H40F2N8O3/c1-20(2)43-21(3)38-29-24(34)13-23(14-26(29)43)28-25(35)16-37-30(40-28)39-27-8-7-22(15-36-27)17-41-11-12-45-33(18-41)9-10-42(19-33)31(44)46-32(4,5)6/h7-8,13-16,20H,9-12,17-19H2,1-6H3,(H,36,37,39,40)/t33-/m1/s1.
What are the key properties of tert-butyl (5R)-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?
tert-butyl (5R)-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 634.73 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-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 146327227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).