5-[9-(cyclopropylmethyl)-8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine

C24H31F3N10O2S — CID 87159434

IUPAC5-[9-(cyclopropylmethyl)-8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESC=S(C)(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4C(F)(F)F)nc3n2CC2CC2)CC1
InChIInChI=1S/C24H31F3N10O2S/c1-40(2,38)36-7-5-35(6-8-36)23-30-17-20(34-9-11-39-12-10-34)32-19(33-21(17)37(23)14-15-3-4-15)16-13-29-22(28)31-18(16)24(25,26)27/h13,15H,1,3-12,14H2,2H3,(H2,28,29,31)
InChIKeyDXHWXXIAWVIAMA-UHFFFAOYSA-N
MW580.64 g/mol
LogP1.51
Rot. Bonds6

About 5-[9-(cyclopropylmethyl)-8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine

5-[9-(cyclopropylmethyl)-8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 87159434) has the molecular formula C24H31F3N10O2S and a molecular weight of 580.64 g/mol. Its IUPAC name is 5-[9-(cyclopropylmethyl)-8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[9-(cyclopropylmethyl)-8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID87159434
Molecular FormulaC24H31F3N10O2S
Molecular Weight580.64 g/mol
Exact Mass580.23
IUPAC Name5-[9-(cyclopropylmethyl)-8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESC=S(C)(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4C(F)(F)F)nc3n2CC2CC2)CC1
InChIInChI=1S/C24H31F3N10O2S/c1-40(2,38)36-7-5-35(6-8-36)23-30-17-20(34-9-11-39-12-10-34)32-19(33-21(17)37(23)14-15-3-4-15)16-13-29-22(28)31-18(16)24(25,26)27/h13,15H,1,3-12,14H2,2H3,(H2,28,29,31)
InChIKeyDXHWXXIAWVIAMA-UHFFFAOYSA-N
XLogP1.51
TPSA131.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[9-(cyclopropylmethyl)-8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 5-[9-(cyclopropylmethyl)-8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 87159434) is 5-[9-(cyclopropylmethyl)-8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[9-(cyclopropylmethyl)-8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 5-[9-(cyclopropylmethyl)-8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine is C=S(C)(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4C(F)(F)F)nc3n2CC2CC2)CC1.
What is the InChIKey of 5-[9-(cyclopropylmethyl)-8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is DXHWXXIAWVIAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N10O2S/c1-40(2,38)36-7-5-35(6-8-36)23-30-17-20(34-9-11-39-12-10-34)32-19(33-21(17)37(23)14-15-3-4-15)16-13-29-22(28)31-18(16)24(25,26)27/h13,15H,1,3-12,14H2,2H3,(H2,28,29,31).
What are the key properties of 5-[9-(cyclopropylmethyl)-8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
5-[9-(cyclopropylmethyl)-8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 580.64 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-(cyclopropylmethyl)-8-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 87159434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).