5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine

C23H29F3N10O3S — CID 59333630

IUPAC5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4C(F)(F)F)nc3n2CC2CC2)CC1
InChIInChI=1S/C23H29F3N10O3S/c1-40(37,38)35-6-4-34(5-7-35)22-29-16-19(33-8-10-39-11-9-33)31-18(32-20(16)36(22)13-14-2-3-14)15-12-28-21(27)30-17(15)23(24,25)26/h12,14H,2-11,13H2,1H3,(H2,27,28,30)
InChIKeyMBTROJCRSMOQAY-UHFFFAOYSA-N
MW582.61 g/mol
LogP1.21
Rot. Bonds6

About 5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine

5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 59333630) has the molecular formula C23H29F3N10O3S and a molecular weight of 582.61 g/mol. Its IUPAC name is 5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID59333630
Molecular FormulaC23H29F3N10O3S
Molecular Weight582.61 g/mol
Exact Mass582.21
IUPAC Name5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4C(F)(F)F)nc3n2CC2CC2)CC1
InChIInChI=1S/C23H29F3N10O3S/c1-40(37,38)35-6-4-34(5-7-35)22-29-16-19(33-8-10-39-11-9-33)31-18(32-20(16)36(22)13-14-2-3-14)15-12-28-21(27)30-17(15)23(24,25)26/h12,14H,2-11,13H2,1H3,(H2,27,28,30)
InChIKeyMBTROJCRSMOQAY-UHFFFAOYSA-N
XLogP1.21
TPSA148.49 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.61
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 59333630) is 5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine is CS(=O)(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4C(F)(F)F)nc3n2CC2CC2)CC1.
What is the InChIKey of 5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is MBTROJCRSMOQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N10O3S/c1-40(37,38)35-6-4-34(5-7-35)22-29-16-19(33-8-10-39-11-9-33)31-18(32-20(16)36(22)13-14-2-3-14)15-12-28-21(27)30-17(15)23(24,25)26/h12,14H,2-11,13H2,1H3,(H2,27,28,30).
What are the key properties of 5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 582.61 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-(cyclopropylmethyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 59333630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).