[5-[[4-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone

C22H31N5O3S — CID 42827516

IUPAC[5-[[4-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone
SMILESCC(C)c1cc(N2CCN(C)CC2)nc(SCc2ccc(C(=O)N3CCOCC3)o2)n1
InChIInChI=1S/C22H31N5O3S/c1-16(2)18-14-20(26-8-6-25(3)7-9-26)24-22(23-18)31-15-17-4-5-19(30-17)21(28)27-10-12-29-13-11-27/h4-5,14,16H,6-13,15H2,1-3H3
InChIKeyLTANJGMGFLYLPD-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.71
Rot. Bonds6

About [5-[[4-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone

[5-[[4-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone (PubChem CID 42827516) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is [5-[[4-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[[4-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone
PubChem CID42827516
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC Name[5-[[4-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone
SMILESCC(C)c1cc(N2CCN(C)CC2)nc(SCc2ccc(C(=O)N3CCOCC3)o2)n1
InChIInChI=1S/C22H31N5O3S/c1-16(2)18-14-20(26-8-6-25(3)7-9-26)24-22(23-18)31-15-17-4-5-19(30-17)21(28)27-10-12-29-13-11-27/h4-5,14,16H,6-13,15H2,1-3H3
InChIKeyLTANJGMGFLYLPD-UHFFFAOYSA-N
XLogP2.71
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[6-propan-2-yl-2-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methylsulfanyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 46145260
[5-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone
CID 42825099
5-[[4-(4-acetylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
CID 24718044
N-[2-(dimethylamino)ethyl]-5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
CID 42827467
N-(4-fluorophenyl)-4-[(4-morpholin-4-yl-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 42827414
5-[[4-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
CID 42824177
[4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
CID 5023451
[4-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
CID 1055678
[5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 42824975
4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 3438742
N-(2-morpholin-4-ylethyl)-5-[(4-morpholin-4-yl-6-phenylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 83289833
[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 42758751

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5-[[4-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone (CID 42827516) is [5-[[4-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-[[4-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-[[4-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone is CC(C)c1cc(N2CCN(C)CC2)nc(SCc2ccc(C(=O)N3CCOCC3)o2)n1.
What is the InChIKey of [5-[[4-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone?
The InChIKey is LTANJGMGFLYLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-16(2)18-14-20(26-8-6-25(3)7-9-26)24-22(23-18)31-15-17-4-5-19(30-17)21(28)27-10-12-29-13-11-27/h4-5,14,16H,6-13,15H2,1-3H3.
What are the key properties of [5-[[4-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone?
[5-[[4-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone has a molecular weight of 445.59 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 42827516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).