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

C25H37FN6O3 — CID 118883530

IUPAC1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOC3)c(C)c(N3CCN(CCF)CC3)n2)c1
InChIInChI=1S/C25H37FN6O3/c1-18-23(28-20-6-13-34-16-20)29-24(30-25(18)32-11-9-31(8-7-26)10-12-32)19-4-3-5-22(14-19)35-17-21(33)15-27-2/h3-5,14,20-21,27,33H,6-13,15-17H2,1-2H3,(H,28,29,30)
InChIKeyRLGZQUGEZMCMQZ-UHFFFAOYSA-N
MW488.61 g/mol
LogP1.70
Rot. Bonds11

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

1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118883530) has the molecular formula C25H37FN6O3 and a molecular weight of 488.61 g/mol. Its IUPAC name is 1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118883530
Molecular FormulaC25H37FN6O3
Molecular Weight488.61 g/mol
Exact Mass488.29
IUPAC Name1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOC3)c(C)c(N3CCN(CCF)CC3)n2)c1
InChIInChI=1S/C25H37FN6O3/c1-18-23(28-20-6-13-34-16-20)29-24(30-25(18)32-11-9-31(8-7-26)10-12-32)19-4-3-5-22(14-19)35-17-21(33)15-27-2/h3-5,14,20-21,27,33H,6-13,15-17H2,1-2H3,(H,28,29,30)
InChIKeyRLGZQUGEZMCMQZ-UHFFFAOYSA-N
XLogP1.70
TPSA95.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

US10633389, Example 54-1
CID 85472562
US10633389, Example 67-1
CID 85472932
US10633389, Example 458-1a
CID 90453869
US10633389, Example 457-1a
CID 118881189
US10633389, Example 500-1a
CID 118881208
US10633389, Example 518-1a
CID 118881217
US10633389, Example 578-1a
CID 118881281
US10633389, Example 586-1a
CID 118881288
US10633389, Example 587-1a
CID 118881289
US10633389, Example 594-1a
CID 118881297
US10633389, Example 596-1a
CID 118881298
US10633389, Example 595-1a
CID 118881299

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118883530) is 1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(NC3CCOC3)c(C)c(N3CCN(CCF)CC3)n2)c1.
What is the InChIKey of 1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is RLGZQUGEZMCMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN6O3/c1-18-23(28-20-6-13-34-16-20)29-24(30-25(18)32-11-9-31(8-7-26)10-12-32)19-4-3-5-22(14-19)35-17-21(33)15-27-2/h3-5,14,20-21,27,33H,6-13,15-17H2,1-2H3,(H,28,29,30).
What are the key properties of 1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 488.61 g/mol, XLogP of 1.70, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118883530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).