imino-[1-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfane

C21H25N5O2S — CID 54761475

IUPACimino-[1-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfane
SMILES[H]N=[S@](C)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)n2)CC1
InChIInChI=1S/C21H25N5O2S/c1-14-13-28-11-10-26(14)19-12-18(21(7-8-21)29(2,22)27)24-20(25-19)16-4-3-5-17-15(16)6-9-23-17/h3-6,9,12,14,22-23H,7-8,10-11,13H2,1-2H3/t14-,29-/m1/s1
InChIKeyOOEYPUFPMHMEAP-IZPCHGGPSA-N
MW411.53 g/mol
LogP3.52
Rot. Bonds4

About imino-[1-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfane

imino-[1-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfane (PubChem CID 54761475) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is imino-[1-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Nameimino-[1-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfane
PubChem CID54761475
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Nameimino-[1-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfane
SMILES[H]N=[S@](C)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)n2)CC1
InChIInChI=1S/C21H25N5O2S/c1-14-13-28-11-10-26(14)19-12-18(21(7-8-21)29(2,22)27)24-20(25-19)16-4-3-5-17-15(16)6-9-23-17/h3-6,9,12,14,22-23H,7-8,10-11,13H2,1-2H3/t14-,29-/m1/s1
InChIKeyOOEYPUFPMHMEAP-IZPCHGGPSA-N
XLogP3.52
TPSA94.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of imino-[1-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfane?
The IUPAC name of imino-[1-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfane (CID 54761475) is imino-[1-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfane.
What is the SMILES notation for imino-[1-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfane?
The canonical SMILES for imino-[1-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfane is [H]N=[S@](C)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)n2)CC1.
What is the InChIKey of imino-[1-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfane?
The InChIKey is OOEYPUFPMHMEAP-IZPCHGGPSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-14-13-28-11-10-26(14)19-12-18(21(7-8-21)29(2,22)27)24-20(25-19)16-4-3-5-17-15(16)6-9-23-17/h3-6,9,12,14,22-23H,7-8,10-11,13H2,1-2H3/t14-,29-/m1/s1.
What are the key properties of imino-[1-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfane?
imino-[1-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfane has a molecular weight of 411.53 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for imino-[1-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 54761475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).