(1S)-2-(tert-butylamino)-1-[4-[(1S)-1-[[4-(8-cyclopropylimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]ethanol

C28H33FN6O — CID 24988665

IUPAC(1S)-2-(tert-butylamino)-1-[4-[(1S)-1-[[4-(8-cyclopropylimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]ethanol
SMILESC[C@H](Nc1ncc(F)c(-c2cnc3c(C4CC4)cccn23)n1)c1ccc([C@H](O)CNC(C)(C)C)cc1
InChIInChI=1S/C28H33FN6O/c1-17(18-7-11-20(12-8-18)24(36)16-32-28(2,3)4)33-27-31-14-22(29)25(34-27)23-15-30-26-21(19-9-10-19)6-5-13-35(23)26/h5-8,11-15,17,19,24,32,36H,9-10,16H2,1-4H3,(H,31,33,34)/t17-,24+/m0/s1
InChIKeyMRXKUNODUPVSPT-BXKMTCNYSA-N
MW488.61 g/mol
LogP5.40
Rot. Bonds8

About (1S)-2-(tert-butylamino)-1-[4-[(1S)-1-[[4-(8-cyclopropylimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]ethanol

(1S)-2-(tert-butylamino)-1-[4-[(1S)-1-[[4-(8-cyclopropylimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]ethanol (PubChem CID 24988665) has the molecular formula C28H33FN6O and a molecular weight of 488.61 g/mol. Its IUPAC name is (1S)-2-(tert-butylamino)-1-[4-[(1S)-1-[[4-(8-cyclopropylimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-2-(tert-butylamino)-1-[4-[(1S)-1-[[4-(8-cyclopropylimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]ethanol
PubChem CID24988665
Molecular FormulaC28H33FN6O
Molecular Weight488.61 g/mol
Exact Mass488.27
IUPAC Name(1S)-2-(tert-butylamino)-1-[4-[(1S)-1-[[4-(8-cyclopropylimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]ethanol
SMILESC[C@H](Nc1ncc(F)c(-c2cnc3c(C4CC4)cccn23)n1)c1ccc([C@H](O)CNC(C)(C)C)cc1
InChIInChI=1S/C28H33FN6O/c1-17(18-7-11-20(12-8-18)24(36)16-32-28(2,3)4)33-27-31-14-22(29)25(34-27)23-15-30-26-21(19-9-10-19)6-5-13-35(23)26/h5-8,11-15,17,19,24,32,36H,9-10,16H2,1-4H3,(H,31,33,34)/t17-,24+/m0/s1
InChIKeyMRXKUNODUPVSPT-BXKMTCNYSA-N
XLogP5.40
TPSA87.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S)-2-(tert-butylamino)-1-[4-[(1S)-1-[[4-(8-cyclopropylimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-(tert-butylamino)-1-[4-[(1S)-1-[[4-(8-cyclopropylimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]ethanol?
The IUPAC name of (1S)-2-(tert-butylamino)-1-[4-[(1S)-1-[[4-(8-cyclopropylimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]ethanol (CID 24988665) is (1S)-2-(tert-butylamino)-1-[4-[(1S)-1-[[4-(8-cyclopropylimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]ethanol.
What is the SMILES notation for (1S)-2-(tert-butylamino)-1-[4-[(1S)-1-[[4-(8-cyclopropylimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]ethanol?
The canonical SMILES for (1S)-2-(tert-butylamino)-1-[4-[(1S)-1-[[4-(8-cyclopropylimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]ethanol is C[C@H](Nc1ncc(F)c(-c2cnc3c(C4CC4)cccn23)n1)c1ccc([C@H](O)CNC(C)(C)C)cc1.
What is the InChIKey of (1S)-2-(tert-butylamino)-1-[4-[(1S)-1-[[4-(8-cyclopropylimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]ethanol?
The InChIKey is MRXKUNODUPVSPT-BXKMTCNYSA-N. The full InChI is InChI=1S/C28H33FN6O/c1-17(18-7-11-20(12-8-18)24(36)16-32-28(2,3)4)33-27-31-14-22(29)25(34-27)23-15-30-26-21(19-9-10-19)6-5-13-35(23)26/h5-8,11-15,17,19,24,32,36H,9-10,16H2,1-4H3,(H,31,33,34)/t17-,24+/m0/s1.
What are the key properties of (1S)-2-(tert-butylamino)-1-[4-[(1S)-1-[[4-(8-cyclopropylimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]ethanol?
(1S)-2-(tert-butylamino)-1-[4-[(1S)-1-[[4-(8-cyclopropylimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]ethanol has a molecular weight of 488.61 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(tert-butylamino)-1-[4-[(1S)-1-[[4-(8-cyclopropylimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]ethanol is sourced from PubChem (CID 24988665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).