1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol

C24H33F3N6O3 — CID 118883891

IUPAC1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(N3CCNC(C(F)(F)F)C3)n2)c1
InChIInChI=1S/C24H33F3N6O3/c1-15-21(30-17-6-9-35-13-17)31-22(16-4-3-5-19(10-16)36-14-18(34)11-28-2)32-23(15)33-8-7-29-20(12-33)24(25,26)27/h3-5,10,17-18,20,28-29,34H,6-9,11-14H2,1-2H3,(H,30,31,32)/t17-,18?,20?/m1/s1
InChIKeyHNLWPTONZQKWEN-PGYGNJIDSA-N
MW510.56 g/mol
LogP1.95
Rot. Bonds9

About 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol

1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 118883891) has the molecular formula C24H33F3N6O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID118883891
Molecular FormulaC24H33F3N6O3
Molecular Weight510.56 g/mol
Exact Mass510.26
IUPAC Name1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(N3CCNC(C(F)(F)F)C3)n2)c1
InChIInChI=1S/C24H33F3N6O3/c1-15-21(30-17-6-9-35-13-17)31-22(16-4-3-5-19(10-16)36-14-18(34)11-28-2)32-23(15)33-8-7-29-20(12-33)24(25,26)27/h3-5,10,17-18,20,28-29,34H,6-9,11-14H2,1-2H3,(H,30,31,32)/t17-,18?,20?/m1/s1
InChIKeyHNLWPTONZQKWEN-PGYGNJIDSA-N
XLogP1.95
TPSA103.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol (CID 118883891) is 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(N3CCNC(C(F)(F)F)C3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is HNLWPTONZQKWEN-PGYGNJIDSA-N. The full InChI is InChI=1S/C24H33F3N6O3/c1-15-21(30-17-6-9-35-13-17)31-22(16-4-3-5-19(10-16)36-14-18(34)11-28-2)32-23(15)33-8-7-29-20(12-33)24(25,26)27/h3-5,10,17-18,20,28-29,34H,6-9,11-14H2,1-2H3,(H,30,31,32)/t17-,18?,20?/m1/s1.
What are the key properties of 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 510.56 g/mol, XLogP of 1.95, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 118883891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).