[2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane

C40H47FN12O4S2 — CID 137417736

IUPAC[2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane
SMILESCc1nc2ccccc2n1-c1nc(N=S(C)(=O)C2CC2c2cc(F)c3c(c2)nc(C)n3-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C40H47FN12O4S2/c1-23-21-56-14-12-50(23)36-19-34(48-58(5,6)54)44-40(47-36)53-26(4)43-31-17-27(16-29(41)38(31)53)28-18-33(28)59(7,55)49-35-20-37(51-13-15-57-22-24(51)2)46-39(45-35)52-25(3)42-30-10-8-9-11-32(30)52/h8-11,16-17,19-20,23-24,28,33H,12-15,18,21-22H2,1-7H3/t23-,24-,28?,33?,59?/m1/s1
InChIKeyHOBNEDUFTQHWLT-ICIGLXFYSA-N
MW843.03 g/mol
LogP5.80
Rot. Bonds8

About [2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane

[2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane (PubChem CID 137417736) has the molecular formula C40H47FN12O4S2 and a molecular weight of 843.03 g/mol. Its IUPAC name is [2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane.

Molecular Properties

Compound Name[2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane
PubChem CID137417736
Molecular FormulaC40H47FN12O4S2
Molecular Weight843.03 g/mol
Exact Mass842.33
IUPAC Name[2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane
SMILESCc1nc2ccccc2n1-c1nc(N=S(C)(=O)C2CC2c2cc(F)c3c(c2)nc(C)n3-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C40H47FN12O4S2/c1-23-21-56-14-12-50(23)36-19-34(48-58(5,6)54)44-40(47-36)53-26(4)43-31-17-27(16-29(41)38(31)53)28-18-33(28)59(7,55)49-35-20-37(51-13-15-57-22-24(51)2)46-39(45-35)52-25(3)42-30-10-8-9-11-32(30)52/h8-11,16-17,19-20,23-24,28,33H,12-15,18,21-22H2,1-7H3/t23-,24-,28?,33?,59?/m1/s1
InChIKeyHOBNEDUFTQHWLT-ICIGLXFYSA-N
XLogP5.80
TPSA171.00 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.03
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze [2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane?
The IUPAC name of [2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane (CID 137417736) is [2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane.
What is the SMILES notation for [2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane?
The canonical SMILES for [2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane is Cc1nc2ccccc2n1-c1nc(N=S(C)(=O)C2CC2c2cc(F)c3c(c2)nc(C)n3-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)cc(N2CCOC[C@H]2C)n1.
What is the InChIKey of [2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane?
The InChIKey is HOBNEDUFTQHWLT-ICIGLXFYSA-N. The full InChI is InChI=1S/C40H47FN12O4S2/c1-23-21-56-14-12-50(23)36-19-34(48-58(5,6)54)44-40(47-36)53-26(4)43-31-17-27(16-29(41)38(31)53)28-18-33(28)59(7,55)49-35-20-37(51-13-15-57-22-24(51)2)46-39(45-35)52-25(3)42-30-10-8-9-11-32(30)52/h8-11,16-17,19-20,23-24,28,33H,12-15,18,21-22H2,1-7H3/t23-,24-,28?,33?,59?/m1/s1.
What are the key properties of [2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane?
[2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane has a molecular weight of 843.03 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]cyclopropyl]-methyl-[2-(2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane is sourced from PubChem (CID 137417736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).